29882-07-3|4-Chloro-1,1-dimethoxybutane| Ambeed

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Structure of 29882-07-3

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Quality Control of [ 29882-07-3 ] Purity: 95% SDS Specification

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Product Details of [ 29882-07-3 ]

CAS No. :	29882-07-3
Formula :	C₆H₁₃ClO₂
M.W :	152.62
SMILES Code :	COC(OC)CCCCl
MDL No. :	MFCD09032953
Boiling Point :	No data available
InChI Key :	LTLKJYMNUSSFAH-UHFFFAOYSA-N
Pubchem ID :	122536

Safety of [ 29882-07-3 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H315-H319-H225
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
Class:	3
UN#:	1993
Packing Group:	Ⅲ

Computational Chemistry of [ 29882-07-3 ] Show Less

Physicochemical Properties

Num. heavy atoms	9
Num. arom. heavy atoms	0
Fraction Csp3	1.0
Num. rotatable bonds	5
Num. H-bond acceptors	2.0
Num. H-bond donors	0.0
Molar Refractivity	37.92
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	18.46 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.18
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	1.4
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	1.62
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.	1.36
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	1.52
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.62

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.34
Solubility	7.0 mg/ml ; 0.0459 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.39
Solubility	6.19 mg/ml ; 0.0406 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very 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	-2.0
Solubility	1.54 mg/ml ; 0.0101 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	No
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.	-6.24 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	1.0
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	2.0 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)	2.2

Application In Synthesis of [ 29882-07-3 ]

* 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 [ 29882-07-3 ]

[ 29882-07-3 ] Synthesis Path-Downstream 1~36

1
[ 681-84-5 ]
[ 4635-59-0 ]
[ 29882-07-3 ]

References: [1]Patent: US2695318,1951, .

2
[ 4635-59-0 ]
[ 149-73-5 ]
[ 29882-07-3 ]

References: [1]Patent: US2695318,1951, .

3
[ 29882-07-3 ]
[ 107-02-8 ]
[ 29882-08-4 ]

References: [1]Tetrahedron,1970,vol. 26,p. 3761 - 3778.

4
[ 67-56-1 ]
[ 1489-69-6 ]
[ 29882-07-3 ]

References: [1]Tetrahedron Letters,1967,p. 4521 - 4524.

5
[ 67-56-1 ]
[ 6139-84-0 ]
[ 29882-07-3 ]

References: [1]Green Chemistry,2019,vol. 21,p. 669 - 674.
[2]Journal of Organic Chemistry,1994,vol. 59,p. 3738 - 3741.

6
[ 29882-07-3 ]
[ 2863-98-1 ]
[ 46276-24-8 ]

References: [1]Tetrahedron Letters,1993,vol. 34,p. 4705 - 4708.

7
[ 29882-07-3 ]
[ 40566-85-6 ]
[ 7272-54-0 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; water;	b. 2-(5-Carboethoxy-1H-indol-3-yl)ethylamine A solution of ethyl-p-hydrazinobenzoate hydrochloride (10 g, 46 mmol) and <strong>[29882-07-3]4-chlorobutanal dimethyl acetal</strong> (7.8 g, 46 mmol) in ethanol/water (5:1, 500 ml) was heated at reflux for 2 hours. The solvent was removed under vacuum and the residue chromatographed through silica gel eluding with dichloromethane/ethanol/ammonia (40:8:1) to give the title indole (3.69 g) as an oil. NMR delta (360 MHz, CDCl3) 1.42 (3H, t, J=7 Hz), 2.94 (2H, t, J=7 Hz), 3.06 (2H, t, J=7 Hz), 4.40 (2H, q, J=7 Hz), 7.10 (1H, br s), 7.35 (1H, d, J=9 Hz), 7.91 (1H, dd, J=9 and 2 Hz), 8.30 (1H, br s), 8.38 (1H, s).

References: [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 1529 - 1538.
[2]Patent: US5208248,1993,A .

8
[ 29882-07-3 ]
4-Hydrazinobenzeneacetonitrile hydrochloride [ No CAS ]
[ 148458-97-3 ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; ethanol; water;	2. 2-(5-Cyanomethyl-1H-indol-3-yl)ethylamine. Hydrochloride 4-Chlorobutanal dimethylacetal (37.07 g, 0.24 mol) was added to a stirred solution of 4-hydrazinobenzyl cyanide hydrochloride (47.0 g, 0.26 mol) in EtOH/H2 O (5:1; 21) and refluxed for 4.5 h. The reaction mixture was evaporated to dryness under vacuum, MeOH (150 ml) added, and the mixture left at 0° C. for 10 h. The resultant pale yellow precipitate was filtered under vacuum, washed with Et2 O/MeOH (5:1; 2*100 ml) and dried. The product was used without further purification (24.1 g, 40percent), m.p. 239°-241° C.; Rf 0.4 in CH2 Cl2 /EtOH/NH3 (40:8:1); 1 H NMR (360 MHz, D2 O) 3.18 (2H, t, J=7.1 Hz, CH2); 3.36 (2H, t, J=7.1 Hz, CH2); 4.02 (2H, s, CH2); 7.22 (1H, dd, J=1.5and 8.4 Hz, Ar-H); 7.36 (1H, s, Ar-H); 7.56 (1H, d, J=8.4 Hz, Ar-H); 7.66 (1H, s, Ar-H).

References: [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 1529 - 1538.
[2]Patent: US5298520,1994,A .

9
[ 29882-07-3 ]
4-(ethoxycarbonylmethyl)phenyl hydrazine hydrochloride [ No CAS ]
[ 137499-22-0 ]

References: [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 1529 - 1538.

10
[ 29882-07-3 ]
3-(4-Hydrazino-phenyl)-propionic acid ethyl ester; hydrochloride [ No CAS ]
[ 105324-00-3 ]

References: [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 1529 - 1538.

11
[ 29882-07-3 ]
4-(4-Hydrazino-phenyl)-butyric acid ethyl ester; hydrochloride [ No CAS ]
[ 137499-26-4 ]

References: [1]Journal of Medicinal Chemistry,1993,vol. 36,p. 1529 - 1538.

12
[ 29882-07-3 ]
[ 123-42-2 ]
[ 91988-32-8 ]
[ 77406-93-0 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1984,p. 1815 - 1819.

13
[ 29882-07-3 ]
[ 91988-32-8 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 251 - 255.

14
[ 29882-07-3 ]
[ 114819-95-3 ]

References: [1]Journal of Organic Chemistry,1988,vol. 53,p. 3164 - 3170.

15
[ 29882-07-3 ]
[ 124-40-3 ]
[ 19718-92-4 ]

References: [1]Journal of Organic Chemistry,1994,vol. 59,p. 3738 - 3741.
[2]RSC Advances,2018,vol. 8,p. 16243 - 16250.

16
[ 67-56-1 ]
[ 4635-59-0 ]
[ 29882-07-3 ]

References: [1]Journal of the Chemical Society. Perkin transactions I,1981,p. 251 - 255.

17
[ 29882-07-3 ]
[ 2863-98-1 ]
3-(2-aminoethyl)-5-cyano-1H-indole hydrochloride [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3023 - 3032.

18
[ 29882-07-3 ]
[4-(5-Methyl-1,1-dioxo-1λ⁶-[1,2,5]thiadiazolidin-2-yl)-phenyl]-hydrazine [ No CAS ]
[ 144432-38-2 ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3023 - 3032.

19
[ 29882-07-3 ]
[ 786612-48-4 ]
[ 144432-39-3 ]

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3023 - 3032.

20
[ 29882-07-3 ]
[ 144432-53-1 ]
[ 144432-24-6 ]

Yield	Reaction Conditions	Operation in experiment
288 mg (8%)	With hydrogenchloride; In ethanol; water;	4. 3-(2-Aminoethyl)-5-[(1,1-dioxo-5-methyl-1,2,5-thiadiazolidin-2-yl)methyl]-1H-indole To a stirred solution of the product from Step 3 (3.0 g, 11.70 mmol) in a mixture of absolute ethanol (100 ml), water (15 ml) and 2N hydrochloric acid (5.85 mL, 11.70 mmol) was added 4-chlorobutanal dimethylacetal (1.78 g, 11.70 mmol) and the resulting solution was refluxed for 2 hours. The solvent was removed under vacuum and the residue was azeotroped dried with absolute ethanol (50 ml). The remaining residue was heated with absolute ethanol (100 ml) and the solvent was decanted off from the dark residual solid. The solution was allowed to cool to room temperature and it was filtered again before solvents were removed under vacuum. Flash chromatography (silica gel, dichloromethane-methanol-ammonia, 90:10:1) of the residue gave 288 mg (8percent) of the title compound; the spectroscopic properties of this material were identical to those of the compound prepared using Method A.

References: [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3023 - 3032.
[2]Patent: US5194440,1993,A .

21
[ 29882-07-3 ]
[ 152537-06-9 ]
[ 1026154-07-3 ]