1013031-65-6|(2,6-Dibromophenyl)methanol| Ambeed

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Quality Control of [ 1013031-65-6 ] Purity: 98% SDS Specification

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Product Details of [ 1013031-65-6 ]

CAS No. :	1013031-65-6
Formula :	C₇H₆Br₂O
M.W :	265.93
SMILES Code :	OCC1=C(Br)C=CC=C1Br
MDL No. :	MFCD13185492
Boiling Point :	No data available
InChI Key :	MUMDGZCWRBIKDZ-UHFFFAOYSA-N
Pubchem ID :	53397357

Safety of [ 1013031-65-6 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302
Precautionary Statements:	P280-P305+P351+P338

Computational Chemistry of [ 1013031-65-6 ] Show Less

Physicochemical Properties

Num. heavy atoms	10
Num. arom. heavy atoms	6
Fraction Csp3	0.14
Num. rotatable bonds	1
Num. H-bond acceptors	1.0
Num. H-bond donors	1.0
Molar Refractivity	47.97
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	20.23 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.24
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	2.42
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	2.55
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.	3.03
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	3.03
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.65

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.39
Solubility	0.108 mg/ml ; 0.000406 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.	-2.49
Solubility	0.866 mg/ml ; 0.00326 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	-3.93
Solubility	0.031 mg/ml ; 0.000117 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.	-6.2 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	0.0 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<0.0
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)	1.27

Application In Synthesis of [ 1013031-65-6 ]

* 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 [ 1013031-65-6 ]

[ 1013031-65-6 ] Synthesis Path-Downstream 1~35

1
[ 858006-31-2 ]
[ 1013031-65-6 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1926,vol. 45,p. 303.

2
[ 1013031-65-6 ]
[ 601-84-3 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1926,vol. 45,p. 303.

3
[ 1013031-65-6 ]
[ 858006-31-2 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1926,vol. 45,p. 303.

4
[ 93701-32-7 ]
[ 1013031-65-6 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1926,vol. 45,p. 303.

5
[ 7664-93-9 ]
[ 1013031-65-6 ]
chromic acid [ No CAS ]
[ 601-84-3 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1926,vol. 45,p. 303.

6
[ 858006-31-2 ]
KOH-solution [ No CAS ]
[ 1013031-65-6 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1926,vol. 45,p. 303.

7
[ 93701-32-7 ]
KOH-solution [ No CAS ]
[ 1013031-65-6 ]

References: [1]Recueil des Travaux Chimiques des Pays-Bas,1926,vol. 45,p. 303.

8
[ 67713-23-9 ]
[ 1013031-65-6 ]

Yield	Reaction Conditions	Operation in experiment
	With methanol; sodium tetrahydroborate; at 20℃; for 1h;	To a solution of 2,6-dibromobenzaldehyde (12 g, 45.5 mmol) in MeOH (120 mL)was added NaBH4 (1.89 g, 50.0 mmol) portionwise.The mixture was stirred at roomtemperature for 1 h, quenched slowly with sat. NH4C1, and extracted with EtOAc. The combined organics were washed with brine, dried over Na2SO4 and concentrated to give the title compound. ?H NMR (400 MHz, CDC13) oe 7.55 (d, J= 7.9 Hz, 1H), 7.02 (t, J= 7.9 Hz, 1H), 5.00 (d, J 6.6 Hz, 2H).
	With sodium tetrahydroborate; In tetrahydrofuran; for 12h;	To a solution of 2,6-dibromobenzaldehyde (1.00 g, 3.80 mmol) in THF (10 mL) was added NaBH4 (215 mg, 5.69 mmol). The mixture was stirred for 12 h, then poured over a saturated solution ofNH4C1. The aqueous layer was extracted with EtOAc, and the combined organics dried (MgSO4) and concentrated to yield (2,6-dibromophenyl)methanol as a white solid (1.00 g, 99%) which was carried forward without further purification.
9 g	With methanol; sodium tetrahydroborate; at 0 - 20℃; for 16h;	To a solution of 2,6-dibromobenzaldehyde (11.9 g, 45.46 mmol) in methanol (100 mL) was added sodium borohydride (2.57 g, 68.18 mmol) at 0 oC. The reaction was stirred at rt for 16 h. Upon completion, water (100 mL) was added to the reaction, and the mixture was extracted with ethyl acetate (3x 150 mL). The combined organic phases were dried over anhydrous Na2S04, filtered and concentrated to dryness in vacuo to give the residue. The crude material was purified by column chromatography (PE:EA=10: 1) to give (2,6- dibromophenyl)methanol (9 g, yield 74%) as a white solid.

References: [1]Chemical Communications,2008,p. 957 - 959.
[2]Patent: WO2017/75185,2017,A1 .Location in patent: Paragraph 00138.
[3]Patent: WO2018/195321,2018,A1 .Location in patent: Page/Page column 525.
[4]Angewandte Chemie - International Edition,2019,vol. 58,p. 1315 - 1319.
Angew. Chem.,2019,vol. 131,p. 1329 - 1333,5.
[5]Patent: WO2019/28165,2019,A1 .Location in patent: Paragraph 0387; 0391-0392.

9
[ 1013031-65-6 ]
[ 107-30-2 ]
[ 1013031-66-7 ]

References: [1]Chemical Communications,2008,p. 957 - 959.

10
[ 799296-23-4 ]
[ 1013031-65-6 ]
C₁₄H₁₀Br₄O [ No CAS ]
[ 1202570-33-9 ]

References: [1]Journal of Organic Chemistry,2010,vol. 75,p. 253 - 256.

11
[ 1013031-65-6 ]
[ 824-94-2 ]
1,3-dibromo-2-(((4-methoxybenzyl)oxy)methyl)benzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of <strong>[1013031-65-6](2,6-dibromophenyl)methanol</strong> i-Sa (9.6 g, 36.1 mmol) in DMF (100 mL) at 0 C was added NaH (60%, 2.2 g, 54 mmol) portionwise. The mixture was kept stirring at room temperature for additional 30 mins, followed by the additional of PMBC1 (8.8 g, 54 mmol). The mixture was stirred at room temperature for 2 h, quenched with sat NH4C1, and extracted with EtOAc. The combined organics were washed with brine, dried over Na2504, andconcentrated. The crude residue was purified by flash chromatography (0-10% EtOAc/hexanes)to give the title compound. ?H NMR (400 MHz, CDC13) oe 7.54 (d, J 7.9 Hz, 1H), 7.35 (d, J8.4 Hz, 1H), 7.01 (t, J= 7.9 Hz, 1H), 6.89 (d, J= 8.4 Hz, 2H), 4.81 (s, 2H), 4.58 (s, 2H), 3.81(s, 3H).

References: [1]Patent: WO2017/75185,2017,A1 .Location in patent: Paragraph 00139.

12
[ 1013031-65-6 ]
3-bromo-2-(((4-methoxybenzyl)oxy)methyl)benzaldehyde [ No CAS ]