5779-93-1|2,3-Dimethylbenzaldehyde| Ambeed

Abstract: PBRM1 is a subunit of the PBAF chromatin remodeling complex that uniquely contains six bromodomains. PBRM1 can operate as a tumor suppressor or tumor promoter. PBRM1 is a tumor promoter in prostate cancer, contributing to migratory and immunosuppressive phenotypes. Selective chemical probes targeting PBRM1 bromodomains are desired to elucidate the association between aberrant PBRM1 chromatin binding and cancer pathogenesis and the contributions of PBRM1 to immunotherapy. Previous PBRM1 inhibitors unselectively bind SMARCA2 and SMARCA4 bromodomains with nanomolar potency. We used our protein-detected NMR screening pipeline to screen 1968 fragments against the second PBRM1 bromodomain, identifying 17 hits with Kd values from 45 μM to >2 mM. Structure–activity relationship studies on the tightest-binding hit resulted in nanomolar inhibitors with selectivity for PBRM1 over SMARCA2 and SMARCA4. These chemical probes inhibit the association of full-length PBRM1 to acetylated histone peptides and selectively inhibit growth of a PBRM1-dependent prostate cancer cell line.

Purchased from AmBeed: 77326-36-4 ; 104-87-0 ; 2148-56-3 ; 63329-53-3 ; 1591-37-3 ; 387-45-1 ; 936-08-3 ; 1123-56-4 ; 2819989-75-6 ; 703-80-0 ; 1885-29-6 ; 115643-59-9 ; 15764-16-6 ; 487-68-3 ; 145737-61-7 ; 5779-95-3 ; 88-68-6 ; 6575-11-7 ; 77326-62-6 ; 88-65-3 ; 4635-59-0 ; 5779-94-2 ; 56043-01-7 ; 5779-93-1 ; 1591-38-4 ; 446-52-6 ; 1108790-90-4 ; 62803-47-8 ; 1885-31-0 ; 620-23-5 ; 54166-95-9 ; 22179-72-2 ; 529-20-4 ; 100-52-7 ; 123-11-5 ; 1711-06-4 ; 454-89-7 ; 170875-01-1 ; 883032-29-9 ; 2819989-61-0 ; 1915012-21-3 ; 2819989-58-5 ; 2819989-60-9 ; 2819989-57-4 ; 2819989-68-7 ; 2819989-67-6 ; 111478-13-8 ; 73096-42-1 ; 2835-78-1 ; 118-92-3 ; 22458-07-7 ; 80258-99-7 ; 24782-64-7 ; 175204-03-2 ; 97-96-1 ; 780802-33-7 ; 89-98-5

Product Details of [ 5779-93-1 ]

CAS No. :	5779-93-1
Formula :	C₉H₁₀O
M.W :	134.18
SMILES Code :	CC1=C(C=O)C=CC=C1C
MDL No. :	MFCD00798004
InChI Key :	UIFVCPMLQXKEEU-UHFFFAOYSA-N
Pubchem ID :	34224

Safety of [ 5779-93-1 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H227-H315-H319-H335
Precautionary Statements:	P305+P351+P338

Computational Chemistry of [ 5779-93-1 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	6
Fraction Csp3	0.22
Num. rotatable bonds	1
Num. H-bond acceptors	1.0
Num. H-bond donors	0.0
Molar Refractivity	41.76
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	17.07 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.82
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.3
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.12
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.1
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.92
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.25

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.5
Solubility	0.425 mg/ml ; 0.00317 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.3
Solubility	0.678 mg/ml ; 0.00505 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.09
Solubility	0.11 mg/ml ; 0.000818 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.49 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	2.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	1.0

Application In Synthesis of [ 5779-93-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 5779-93-1 ]

[ 5779-93-1 ] Synthesis Path-Downstream 1~55

1
[ 141-82-2 ]
[ 5779-93-1 ]
[ 1963-30-0 ]

References: [1]Monatshefte fur Chemie,1996,vol. 127,p. 185 - 200.
[2]Bulletin de la Societe Chimique de France,1971,p. 2256 - 2259.
[3]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 677 - 682.

2
[ 141-82-2 ]
[ 5779-93-1 ]
[ 1963-30-0 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 785 - 787.
[2]Russian Journal of Bioorganic Chemistry,2019,vol. 45,p. 374 - 380.
Bioorg. Khim.,2019,vol. 45,p. 374 - 380,7.

3
exo-2-Chloro-5,6-dimethyliden-syn-7-norbornanol [ No CAS ]
[ 5779-93-1 ]

References: [1]Helvetica Chimica Acta,1979,vol. 62,p. 511 - 524.

4
[ 75-17-2 ]
[ 87-59-2 ]
[ 5779-93-1 ]

References: [1]Bulletin de la Societe Chimique de France,1971,p. 2256 - 2259.

5
[ 109-97-7 ]
[ 5779-93-1 ]
[ 108546-00-5 ]

References: [1]Chemistry of Heterocyclic Compounds,1986,vol. 22,p. 629 - 632.
Khimiya Geterotsiklicheskikh Soedinenii,1986,vol. 22,p. 798 - 801.

6
[ 95-47-6 ]
[ 201230-82-2 ]
[ 5973-71-7 ]
[ 5779-93-1 ]

References: [1]Journal of Organic Chemistry,1992,vol. 57,p. 2677 - 2680.

7
[ 68717-07-7 ]
[ 5779-93-1 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1987,vol. 26,p. 843 - 846.

8
[ 5779-93-1 ]
[ 143-33-9 ]
[ 593-51-1 ]
(2,3-Dimethyl-phenyl)-methylamino-acetonitrile [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 616 - 627.

9
[ 5779-93-1 ]
[ 1530-36-5 ]
[ 80663-23-6 ]
[ 80663-24-7 ]

References: [1]Journal of Organic Chemistry,1982,vol. 47,p. 1361 - 1364.

10
[ 5779-93-1 ]
[ 78012-17-6 ]
[ 78012-18-7 ]

References: [1]Tetrahedron Letters,1981,vol. 22,p. 161 - 162.
[2]Journal of the Chemical Society. Perkin transactions I,1981,p. 3087 - 3091.

11
[ 5779-93-1 ]
[ 15914-12-2 ]

References: [1]Journal of the American Chemical Society,1992,vol. 114,p. 1041 - 1051.

12
[ 13651-14-4 ]
[ 5779-93-1 ]

References: [1]Tetrahedron Letters,1981,vol. 22,p. 161 - 162.
[2]Journal of the Chemical Society. Perkin transactions I,1981,p. 3087 - 3091.
[3]Monatshefte fur Chemie,1996,vol. 127,p. 185 - 200.

13
[ 5779-93-1 ]
[ 108-91-8 ]
2,3-Dimethylbenzaldehyde Cyclohexylimine [ No CAS ]

References: [1]Journal of Organic Chemistry,1993,vol. 58,p. 2463 - 2467.

14
[ 5779-93-1 ]
[ 1027592-24-0 ]

References: [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 5501 - 5514.

15
[ 576-23-8 ]
[ 5779-93-1 ]

References: [1]Monatshefte fur Chemie,1996,vol. 127,p. 185 - 200.
[2]Monatshefte fur Chemie,1996,vol. 127,p. 185 - 200.

16
[ 5779-93-1 ]
[ 37678-61-8 ]

References: [1]Monatshefte fur Chemie,1996,vol. 127,p. 185 - 200.
[2]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 677 - 682.
[3]Bulletin de la Societe Chimique de France,1971,p. 2256 - 2259.

17
[ 5779-93-1 ]
[ 25173-73-3 ]

References: [1]Monatshefte fur Chemie,1996,vol. 127,p. 185 - 200.
[2]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 677 - 682.
[3]Bulletin de la Societe Chimique de France,1971,p. 2256 - 2259.

18
[ 5779-93-1 ]
4,5-Dimethyl-2-(4,5-dimethylindanyliden-1)-indan-1-on [ No CAS ]

References: [1]Monatshefte fur Chemie,1996,vol. 127,p. 185 - 200.

19
[ 5779-93-1 ]
(E)-3-(2,3-Dimethyl-phenyl)-acrylic acid methyl ester [ No CAS ]

References: [1]Monatshefte fur Chemie,1996,vol. 127,p. 185 - 200.

20
[ 5779-93-1 ]
2-Carboxymethyl-4,5-dimethylindan [ No CAS ]

References: [1]Monatshefte fur Chemie,1996,vol. 127,p. 185 - 200.

21
[ 5779-93-1 ]
[ 177166-03-9 ]

References: [1]Monatshefte fur Chemie,1996,vol. 127,p. 185 - 200.

22
[ 87-59-2 ]
[ 5779-93-1 ]

References: [1]Monatshefte fur Chemie,1996,vol. 127,p. 185 - 200.
[2]Monatshefte fur Chemie,1996,vol. 127,p. 185 - 200.
[3]Monatshefte fur Chemie,1933,vol. 63,p. 79,95.

23
[ 5779-93-1 ]
[ 111923-34-3 ]

References: [1]Journal of Organic Chemistry,1993,vol. 58,p. 2463 - 2467.

24
[ 5779-93-1 ]
2-Ethyl-3-methylbenzaldehyde Cyclohexylimine [ No CAS ]

References: [1]Journal of Organic Chemistry,1993,vol. 58,p. 2463 - 2467.

25
[ 5779-93-1 ]
1-(2,3-Dimethyl-phenyl)-N¹-methyl-ethane-1,2-diamine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1984,vol. 27,p. 616 - 627.

26
[ 28162-13-2 ]
[ 5779-93-1 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1987,vol. 26,p. 843 - 846.

27
[ 5779-93-1 ]
[ 176435-27-1 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1987,vol. 26,p. 843 - 846.

28
[ 5779-93-1 ]
[ 86468-06-6 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1987,vol. 26,p. 843 - 846.

29
[ 5779-93-1 ]
[ 116987-95-2 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1987,vol. 26,p. 843 - 846.

30
[ 5779-93-1 ]
[ 116987-90-7 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1987,vol. 26,p. 843 - 846.

31
[ 5779-93-1 ]
[ 116987-91-8 ]

References: [1]Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry,1987,vol. 26,p. 843 - 846.

32
[ 5779-93-1 ]
3-Chloro-5,6-dimethyl-isoquinoline [ No CAS ]

References: [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 677 - 682.

33
[ 5779-93-1 ]
[ 862845-63-4 ]

References: [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 677 - 682.

34
[ 5779-93-1 ]
[ 162752-05-8 ]

References: [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 677 - 682.

35
[ 5779-93-1 ]
[ 112631-57-9 ]

References: [1]Journal of Heterocyclic Chemistry,1987,vol. 24,p. 677 - 682.

36
[ 5779-93-1 ]
[ 56881-47-1 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 3087 - 3091.
[2]Tetrahedron Letters,1981,vol. 22,p. 161 - 162.

37
[ 5779-93-1 ]
3-[2-(2,3-Dimethyl-phenyl)-ethyl]-furan-2-carbonyl chloride [ No CAS ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 3087 - 3091.

38
[ 5779-93-1 ]
[ 78012-22-3 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 3087 - 3091.

39
[ 5779-93-1 ]
[ 78012-21-2 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 3087 - 3091.
[2]Tetrahedron Letters,1981,vol. 22,p. 161 - 162.

40
[ 5779-93-1 ]
[ 78012-20-1 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 3087 - 3091.
[2]Tetrahedron Letters,1981,vol. 22,p. 161 - 162.

41
[ 5779-93-1 ]
[ 78012-19-8 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 3087 - 3091.
[2]Tetrahedron Letters,1981,vol. 22,p. 161 - 162.

42
[ 603-79-2 ]
[ 5779-93-1 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 3087 - 3091.
[2]Tetrahedron Letters,1981,vol. 22,p. 161 - 162.
[3]Monatshefte fur Chemie,1933,vol. 63,p. 79,95.

43
[ 5779-93-1 ]
[ 23288-07-5 ]

References: [1]Bulletin de la Societe Chimique de France,1971,p. 2256 - 2259.

44
[ 5779-93-1 ]
4,5-Dimethyl-indanol-⁽¹⁾ [ No CAS ]

References: [1]Bulletin de la Societe Chimique de France,1971,p. 2256 - 2259.

45
[ 5779-93-1 ]
[ 1685-83-2 ]

References: [1]Bulletin de la Societe Chimique de France,1965,p. 785 - 787.

46
[ 5779-93-1 ]
[ 765-30-0 ]
[ 625437-38-9 ]

Yield	Reaction Conditions	Operation in experiment
95%		Methanol (70OmL), sodium bicarbonate (43.4 g, 516 mmol), <strong>[5779-93-1]2,3-dimethylbenzaldehyde</strong> (46.2g, 344 mmol), and cyclopropylamine (29 mL, 413 mmol) were combined. The mixture was heated to 67 0C for 30 min. The mixture was cooled to 5 0C and sodium borohydride (15.6 g. 413 mmol) was added in portions to keep temperature below 20 0C. Once addition was completed, the reaction mixture was concentrated to remove MeOH. The white residue was taken up in 50OmL CH2Cb and 50OmL water. Water layer was cut and organic layer was washed twice with 50OmL Na2CO3 10percent aq., then dried over MgSO4. Organics were concentrated to give a colorless oil. The oil was dissolved in 500 mL MTBE and stirred at 5 0C as HCl in Et2O (189 mL of 2 N) was added slowly. After addition was complete, solids were filtered off and washed with MTBE. Solids were dried under vacuum to give 57.36g (79percent yield) of a white solid.; Preparation of 2,3-Dimethylbenzylamine 1 1-4:<strong>[5779-93-1]2,3-Dimethylbenzaldehyde</strong> (16.14 g, 120 mmol) was added to a mixture OfNaHCO3 (15.2 g, 180 mmol) and cyclopropylamine (8.24 g, 144 mmol) in MeOH (32 mL) and the resulting suspension was refluxed for 4 h, then cooled to 0 0C. NaBH4 (5.46 g, 144 mmol) was added portion-wise and the mixture was aged 18 h. The mixture was concentrated and partitioned between CH2Cl2 (100 mL) and water (200 mL). The organic layer was washed with brine (100 mL), filtered through cotton and <n="54"/>concentrated. The residue assayed at 20 g (95percent). The material was dissolved in Et2O (200 mL) and 2N HCl (1.1 equiv) was added. The resulting suspension was filtered to afford 20.5 g of white solid HCl salt of the desired amine UA- 1H NMR (400 MHz, DMSO): delta 9.23 (s, 2H), 7.31 (d, IH), 7.20 (d, IH), 7.13 (t, IH), 4.22 (s, 2H), 2.71 (s, IH), 2.26 (d, 5H), 0.90 (s, 2H), 0.79-0.73 (m, 2H).
87%		Cyclopr opyl-(2,3-dimethylbenzyl)amine (11); EPO <DP n="18"/>A mixture of 2,3-dichlorobenzaldehyde (68.9 g, 514 mmol) and cyclopropylamine (72 mL, 1.02 mol) in dry MeOH (1300 mL) was stirred at rt overnight. The reaction mixture was cooled to 0 °C, and NaBH4 (25.3 g, 668 mmol) was added. The reaction mixture was stirred again at rt overnight. Ice was added to the reaction mixture, and the solvents were evaporated under reduced pressure. The residue was dissolved in EtOAc, and was washed with aq. IM NaOH. The aq. layer was extracted with EtOAc (3x). The combined org. extracts were dried over MgSO4, filtered, and the solvents were removed under reduced pressure. Purification of the residue by FC (EtOAc / heptane 9:1 - > 1:1) yielded the title compound (78.4 g, 87percent). LC-MS: tR = 0.84 min; ES+: 176.13.
		Amine 1N-(2,3-Dimethylbenzyl)cyclopropanamineA mixture of <strong>[5779-93-1]2,3-dimethylbenzaldehyde</strong> (1 eq.), cyclopropylamine (1.2 eq.) and sodium bicarbonate (1.5 eq.) were heated at reflux in MeOH (0.5 M) for 1 h. The reaction mixture was then cooled in ice and sodium borohydride (1.2 eq.) was introduced portionwise. Following the completion of addition, the reaction mixture was warmed to RT and stirred at RT for 1 h. The volatiles were then removed in vacuo and the resulting residue was partitioned between H2O and CH2Cl2. The organic layer was separated, washed with brine, dried over MgSO4 and filtered. Concentration of the filtrate in vacuo afforded the title compound as a light yellow oil

References: [1]Patent: WO2008/88690,2008,A2 .Location in patent: Page/Page column 11; 15-16; 52-53.
[2]Organic Letters,2010,vol. 12,p. 5146 - 5149.
[3]Patent: WO2006/79988,2006,A1 .Location in patent: Page/Page column 10; 16-17.
[4]Journal of Medicinal Chemistry,2009,vol. 52,p. 3689 - 3702.
[5]Patent: WO2007/9250,2007,A1 .Location in patent: Page/Page column 28.

47
[ 82074-39-3 ]
[ 5779-93-1 ]
[ 14205-39-1 ]
4-(2,3-dimethylphenyl)-1,4,5,6,7,8-hexahydro-2,7-dimethyl-5-oxo-1,7-naphthyridine-3-carboxylic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; ethanol;	EXAMPLE 17 4-(2,3-Dimethylphenyl)-1,4,5,6,7,8-hexahydro-2,7-dimethyl-5-oxo-1,7-naphthyridine-3-carboxylic acid methyl ester 1-Methyl-3-oxo-5-hydroxy-1,2,3,6-tetrahydropyridine (6.36 g.), 5.93 g. of methyl-3-aminocrotonate (97percent), 11 g. of <strong>[5779-93-1]2,3-dimethylbenzaldehyde</strong> and 100 ml. of ethanol were refluxed for 3 hours. The mixture was filtered while hot and then left standing overnight. The precipitated solid was separated by filtration. The solid was suspended in methanol and saturated with hydrogen chloride. The solvent removed in vacuo. The residue was recrystallized from ethanol to obtain the title compound as the hydrochloride, m.p. 244°-247° C. dec. Analysis for: C20 H24 N2 O3.HCl: Calculated: C, 63.73; H, 6.68; N, 7.43; Cl, 9.41. Found: C, 63.85; H, 6.77; N, 7.38; Cl, 9.33.

References: [1]Patent: US4321384,1982,A .

48
[ 5779-93-1 ]
[ 15057-43-9 ]
[ 14205-39-1 ]
4-(2,3-dimethylphenyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-7-(phenylmethyl)-1,7-naphthyridine-3-carboxylic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; ethanol;	EXAMPLE 20 4-(2,3-dimethylphenyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-7-(phenylmethyl)-1,7-naphthyridine-3-carboxylic acid methyl ester A mixture of 16.2 g. of 1-benzyl-3-oxo-5-hydroxy-1,2,3,6-tetrahydropyridine, 9.2 g. of methyl-3-aminocrotonate, 11.6 g. of <strong>[5779-93-1]2,3-dimethylbenzaldehyde</strong> and 180 ml. of ethanol was heated at reflux for 3 hours. The solvent was removed in vacuo and the residue was recrystallized from ethanol to obtain 14 g. of solid, m.p. 208°-211° C. The solid was suspended in methanol and saturated with hydrogen chloride. The solvent was removed in vacuo. The residue was recrystallized from methanol to obtain the title compound as the hydrochloride, m.p. 238°-239° C. d. Analysis for: C26 H28 N2 O3.HCl: Calculated: C, 68.94; H, 6.45; N, 6.18; Cl, 7.83. Found: C, 68.78; H, 6.51; N, 6.41; Cl, 7.77.

References: [1]Patent: US4321384,1982,A .

49
[1-ethoxycyclopropyl)oxy]trimethylsilane [ No CAS ]
[ 5779-93-1 ]
ethyl (RS)-4-(2,3-dimethylphenyl)-4-hydroxybutanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; zinc diiodide; In dichloromethane; aluminium;	A mixture of <strong>[5779-93-1]2,3-dimethylbenzaldehyde</strong> (2 g) and (1-ethoxycyclopropyl)oxy]trimethylsilane (3.6 mL) in dry dichloromethane (20 mL) is added dropwise to a stirred suspension of zinc iodide (<100 mg) in dry dichloromethane (25 mL) under nitrogen. The reaction flask is wrapped in aluminium foil and stirring is continued for 3 hours. The reaction mixture is treated with dry pyridine (10 mL) and stirring continued for 15 minutes. The reaction mixture is washed three times with water (50 mL), twice with brine (50 mL), dried over magnesium sulphate and evaporated to give ethyl (RS)-4-(2,3-dimethylphenyl)-4-hydroxybutanoate (3.6 g) as a yellow oil.

References: [1]Patent: US6211234,2001,B1 .

50
[ 13735-81-4 ]
[ 5779-93-1 ]
[ 937709-61-0 ]

Yield	Reaction Conditions	Operation in experiment
26%	With hydrogenchloride; sodium hydroxide; tetrabutylammomium bromide; In dichloromethane; water; at 20℃; for 6h;	To a mixture of tetrabutylammonium bromide (1.08 g, 3.3 mmol) in dichloromethane (80 mL) and aqueous NaOH (50percent w/w solution, 10 mL) was added 4 (13.7 mL, 67 mmol) and 5 (4.50 g, 33.5 mmol). The mixture was stirred at room temperature for 6 h followed by the addition of 1 M HCl (200 mL). The product was extracted with dichloromethane (250 mL) and the organic phase washed with 1 M HCl (200 mL), dried over Na2SO4 and concentrated under vacuum. The resulting thick yellow oil was purified over silica gel with ether and hexanes as eluent to give 6 (3.06 g, 26percent) as a yellow solid, along with an additional 1.67 g of less pure material. LRMS (M+H+) m/z = 357.1

References: [1]Patent: WO2007/59323,2007,A2 .Location in patent: Page/Page column 82.

51
[ 610321-50-1 ]
[ 5779-93-1 ]
ethyl (3S,4aR,6S,8aR)-6-[(2,3-dimethyl-benzyl)-(2H-tetrazol-5-ylmethyl)-amino]-methyl}-2-(methoxycarbonyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%		Example 1; J-6-1 [ (2, 3-dimeLhyl-benzyl)- (1 (2) H-tetrazol-5-ylme I- amino]-methyl}-1, 2, 3, 4, 4a, 5, 6, 7, 8, 8a-decahYdroisoquinoline-3-carboxylic acid dihydrochloride; A. Ethyl (3S, 4aR, 6S, 8aR)-6-[(2, 3-dimethyl-benzyl)-(1 (2) H-tetrazol-5- ylmethyl)-amino]-methyl}-2- (methoxycarbonyl)-1, 2,3, 4,4a, 5,6, 7,8, 8a- decahydroisoquinoline-3-carboxylate; To a solution of 1.30 g (3.42 mmol) of ethyl (3S, 4aR, 6S, 8aR)-6- [(1 (2) H- tetrazol-5-ylmethyl)-amino]-methyl}-2-methoxycarbonyl-1, 2,3, 4,4a, 5,6, 7,8, 8a- decahydroisoquinoline-3-carboxylate (Preparation 2) in 50 mL of 1,2-dichloroethane at room temperature is added <strong>[5779-93-1]2,3-dimethylbenzaldehyde</strong> (800 mg, 5.96 mmol) and acetic acid (1.18 mL, 20.62 mmol). After stirring 3 hours, 2.01 g (9.57 mmol) of sodium triacetoxyborohydride is added. The reaction mixture is stirred overnight at room temperature, quenched with a saturated solution of sodium bicarbonate and extracted with three portions of ethyl acetate. The combined organic extracts are dried over sodium sulfate, filtered and concentrated to dryness. The crude reaction product is purified by flash chromatography (Silica gel, ethyl acetate, ethyl acetate-acetic acid, 10: 1) to afford 1.53g (65percent yield) of the title compound. Ion Electrospray Mass Spectrum M+1 : 499

References: [1]Patent: WO2003/82856,2003,A1 .Location in patent: Page/Page column 35-36.

52
tricarbonyl{(1RS,4RS,5SR,6RS)- and (1RS,4SR,5SR,6RS)-C,5,6,C-η-(1-(dimethoxymethyl)-5,6-dimethylidene{4D}cyclohex-2-en-1-ol)} iron [ No CAS ]
[ 116483-18-2 ]
[ 121500-50-3 ]
[ 5779-93-1 ]
2,3-dimethyl<4-2H>benzaldehyde [ No CAS ]

References: [1]Helvetica Chimica Acta,1988,vol. 71,p. 1354 - 1366.

53
[ 5779-93-1 ]
[ 96797-15-8 ]
[ 176721-01-0 ]

Yield	Reaction Conditions	Operation in experiment
84%		Example 1 (step a); Preparation of (2,3-Dimethylphenyl)-(3-trityl-3H-imidazol-4-yl)methanol A solution of isopropylmagnesium bromide in tetrahydrofuran (48 mL, 0.046 mol) was added to a stirred solution of 4-iodo-1-trityl-1 H-imidazole (19.0 g, 0.046 mol) in dichloromethane (180 mL) at 10 to 15°C. The reaction mixture was allowed to warm to the ambient temperature and was stirred at ambient temperature for 1 hour. The reaction mixture was then cooled to 10-15°C, at which point a solution of <strong>[5779-93-1]2,3-dimethylbenzaldehyde</strong> (6.2 mL, 0.046 mol) in dichloromethane (10 mL) was added, while not exceeding 20 to 25°C. After additional stirring for 1 hour at ambient temperature a 10percent aqueous ammonium chloride solution (200 mL) was added to the reaction mixture. The organic layer was separated and washed with an aqueous sodium chloride solution (150 mL), thereafter the organic layer was concentrated to a volume of 40 mL. A precipitate of (2,3-dimethylphenyl)-(3-trityl-3H-imidazol-4-yl)methanol was obtained upon cooling the distillation residue to 4°C and it was separated by filtration, then washed with dichloromethane (50 mL). The intermediate (2,3-dimethylphenyl)-(3-trityl-3H-imidazol-4-yl)methanol was dried at ambient temperature. The yield was 17.4 g (84 percent) of a white or off-white powder, having a melting temperature of 203.0 to 207.0°C.

References: [1]Patent: EP1918282,2008,A1 .Location in patent: Page/Page column 5.

54
[ 5779-93-1 ]
[ 29875-08-9 ]
[ 959467-00-6 ]

Yield	Reaction Conditions	Operation in experiment
83%		Step 2: A solution of <strong>[5779-93-1]2,3-dimethylbenzaldehyde</strong> (50.0 g) in 200 ml of THF was treated at room temperature with a solution of lithium hexamethyl disilazane (LiHMDS) in toluene (410 ml, 1.0 M-solution, 1.1 equivalent) dropwise and the stirring was continued for 1.5 hours.To this solution was added the solution of 3,5-dimethylbenzyl magnesium chloride prepared as described above dropwise. Stirring was continued afterwards for 2 hours at 35°C. . The reaction was quenched by the cautious addition of 300 ml of potassium carbonate solution (5 wtpercent in water), extracted three times with diethyl ether and the combined organic phases were washed with water, dried over sodium sulphate and the solvent evaporated. The residue was purified on silica gel with a gradient of petrol ether/ethyl acetate and methanol/ethyl ace- tate. This yielded 78 g (83percent) of the title compound 2-(3,5-dimethylphenyl)-1-(2,3-dimethylphenyl)-ethylamine as a yellowish oil.

References: [1]Patent: WO2008/104503,2008,A1 .Location in patent: Page/Page column 108.

55
[ 5779-93-1 ]
[ 676-58-4 ]
[ 60907-90-6 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; at 20℃;	Step 2; Methylmagnesium chloride solution 3M in THF at about 20 0C. Workup with methylene chloride

References: [1]Patent: WO2009/53709,2009,A1 .Location in patent: Page/Page column 15-16.

Historical Records

Technical Information

• Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Fischer Indole Synthesis • Friedel-Crafts Reaction • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Julia-Kocienski Olefination • Knoevenagel Condensation • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reformatsky Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction

Related Functional Groups of
[ 5779-93-1 ]

Aryls

A238431 [5973-71-7]

3,4-Dimethylbenzaldehyde

Similarity: 1.00

A150873 [1123-56-4]

2,6-Dimethylbenzaldehyde

Similarity: 0.96

A196619 [15764-16-6]

2,4-Dimethylbenzaldehyde

Similarity: 0.96

A196878 [487-68-3]

2,4,6-Trimethylbenzaldehyde

Similarity: 0.96

A354797 [5779-94-2]

2,5-Dimethylbenzaldehyde

Similarity: 0.96

Aldehydes

A238431 [5973-71-7]

3,4-Dimethylbenzaldehyde

Similarity: 1.00

A150873 [1123-56-4]

2,6-Dimethylbenzaldehyde

Similarity: 0.96

A196619 [15764-16-6]

2,4-Dimethylbenzaldehyde

Similarity: 0.96

A196878 [487-68-3]

2,4,6-Trimethylbenzaldehyde

Similarity: 0.96

A354797 [5779-94-2]

2,5-Dimethylbenzaldehyde

Similarity: 0.96

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

{[proInfo.proName]}

CAS No.: 5779-93-1

{[proInfo.proName]}

CAS No.: 5779-93-1

Product Citations

Alternative Products

Product Details of [ 5779-93-1 ]

Safety of [ 5779-93-1 ]

Computational Chemistry of [ 5779-93-1 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 5779-93-1 ]

[ 5779-93-1 ] Synthesis Path-Downstream 1~55

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 5779-93-1 ]

Aryls

Aldehydes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

Dissolution Calculator

{[proInfo.proName]}

CAS No.: 5779-93-1

{[proInfo.proName]}

CAS No.: 5779-93-1

Product Citations

Alternative Products

Product Details of [ 5779-93-1 ]

Safety of [ 5779-93-1 ]

Computational Chemistry of [ 5779-93-1 ] Show Less

Physicochemical Properties

Lipophilicity

Water Solubility

Pharmacokinetics

Druglikeness

Medicinal Chemistry

Application In Synthesis of [ 5779-93-1 ]

[ 5779-93-1 ] Synthesis Path-Downstream 1~55

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of [ 5779-93-1 ]

Aryls

Aldehydes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Molarity Calculator

Total Compounds Calculator

Dissolution Calculator

Related Functional Groups of
[ 5779-93-1 ]