[ CAS No. 1013031-65-6 ] {[proInfo.proName]}

Name: 1013031-65-6|(2,6-Dibromophenyl)methanol|98%
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SKU: A214973
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Quality Control of [ 1013031-65-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1013031-65-6 ]

Product Details of [ 1013031-65-6 ]

CAS No. :	1013031-65-6	MDL No. :	MFCD13185492
Formula :	C₇H₆Br₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MUMDGZCWRBIKDZ-UHFFFAOYSA-N
M.W :	265.93	Pubchem ID :	53397357
Synonyms :

Calculated chemistry of [ 1013031-65-6 ]

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 :	20.23 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.108 mg/ml ; 0.000406 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.866 mg/ml ; 0.00326 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.031 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.27

Safety of [ 1013031-65-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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.

Upstream synthesis route of [ 1013031-65-6 ]
Downstream synthetic route of [ 1013031-65-6 ]

[ 1013031-65-6 ] Synthesis Path-Upstream 1~5

1
[ 1013031-65-6 ]
[ 601-84-3 ]

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

2
[ 67713-23-9 ]
[ 1013031-65-6 ]

Reference： [1] Chemical Communications, 2008, # 8, p. 957 - 959
[2] Patent: WO2017/75185, 2017, A1, . Location in patent: Paragraph 00138

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

Reference： [1] Organic Letters, 2018, vol. 20, # 11, p. 3310 - 3313

4
[ 858006-31-2 ]
[ 1013031-65-6 ]

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

5
[ 93701-32-7 ]
[ 1013031-65-6 ]

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

[ 1013031-65-6 ] Synthesis Path-Downstream 1~66

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

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

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

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

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

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

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

Reference： [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 ]

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

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

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

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

Reference： [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.

Reference： [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 ]

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

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

Reference： [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).

Reference： [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 ]

Reference： [1]Patent: WO2017/75185,2017,A1

13
[ 1013031-65-6 ]
1-bromo-3-(difluoromethyl)-2-(((4-methoxybenzyl)oxy)methyl)benzene [ No CAS ]

Reference： [1]Patent: WO2017/75185,2017,A1

14
[ 1013031-65-6 ]
(2-bromo-6-(difluoromethyl)phenyl)methanol [ No CAS ]

Reference： [1]Patent: WO2017/75185,2017,A1

15
[ 1013031-65-6 ]
2-bromo-6-(difluoromethyl)benzaldehyde [ No CAS ]

Reference： [1]Patent: WO2017/75185,2017,A1

16
[ 1013031-65-6 ]
2-bromo-6-(difluoromethyl)benzoic acid [ No CAS ]

Reference： [1]Patent: WO2017/75185,2017,A1

17
[ 1013031-65-6 ]
methyl 2-bromo-6-(difluoromethyl)benzoate [ No CAS ]

Reference： [1]Patent: WO2017/75185,2017,A1

18
[ 1013031-65-6 ]
methyl 2-(difluoromethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate [ No CAS ]

Reference： [1]Patent: WO2017/75185,2017,A1

19
[ 1013031-65-6 ]
methyl 2-(difluoromethyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)benzoate [ No CAS ]

Reference： [1]Patent: WO2017/75185,2017,A1

20
[ 1013031-65-6 ]
methyl 2-(difluoromethyl)-6-(1-(trifluoromethyl)cyclopropyl)benzoate [ No CAS ]

Reference： [1]Patent: WO2017/75185,2017,A1

21
[ 1013031-65-6 ]
2-(difluoromethyl)-6-(1-(trifluoromethyl)cyclopropyl)benzoic acid [ No CAS ]

Reference： [1]Patent: WO2017/75185,2017,A1

22
[ 601-84-3 ]
[ 1013031-65-6 ]

Reference： [1]Organic Letters,2018,vol. 20,p. 3310 - 3313

23
[ 1013031-65-6 ]
[ 93701-32-7 ]

Reference： [1]Organic Letters,2018,vol. 20,p. 3310 - 3313

24
[ 1013031-65-6 ]
1,3-dibromo-2-(phenoxymethyl)benzene [ No CAS ]

Reference： [1]Organic Letters,2018,vol. 20,p. 3310 - 3313

25
[ 1013031-65-6 ]
[ 863870-92-2 ]

Reference： [1]Organic Letters,2018,vol. 20,p. 3310 - 3313

26
[ 1013031-65-6 ]
1,3-dibromo-2-(fluoromethyl)benzene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With diethylamino-sulfur trifluoride; In dichloromethane; at 0℃; for 0.166667h;	A Teflon reaction tube was charged with <strong>[1013031-65-6](2,6-dibromophenyl)methanol</strong> (1.00 g, 3.76 mmol) and DCM (10 mL). The solution was cooled to 00 C and DAST (0.55 mL, 4.1 mmol) was added. Themixture was stirred for 10 mm, then NaHCO3 (saturated solution, 10 mL) was added. The aqueous layer was extracted with DCM and the combined organics dried (MgSO4) and concentrated. The residue was purified by column chromatography (Si02, 0-30% EtOAc/hex) to yield 1,3-dibromo-2- (fluoromethyl)benzene.

Reference： [1]Patent: WO2018/195321,2018,A1 .Location in patent: Page/Page column 525

27
[ 1013031-65-6 ]
5-((5-((3’-bromo-2’-(fluoromethyl)-2-methyl-[1,1‘-biphenyl]-3-yl)methoxy)-4-chloro-2-formylphenoxy)methyl)nicotinonitrile [ No CAS ]

Reference： [1]Patent: WO2018/195321,2018,A1

28
[ 1013031-65-6 ]
C₇H₅⁽²⁾H₃O [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 1315 - 1319
Angew. Chem.,2019,vol. 131,p. 1329 - 1333,5

29
[ 1013031-65-6 ]
[ 923282-14-8 ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 1315 - 1319
Angew. Chem.,2019,vol. 131,p. 1329 - 1333,5

30
[ 1013031-65-6 ]
[ 53897-46-4 ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 1315 - 1319
Angew. Chem.,2019,vol. 131,p. 1329 - 1333,5

31
[ 1013031-65-6 ]
C₁₆H₁₇⁽²⁾H₂N [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 1315 - 1319
Angew. Chem.,2019,vol. 131,p. 1329 - 1333,5

32
[ 1013031-65-6 ]
C₁₆H₂₁⁽²⁾H₂N [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 1315 - 1319
Angew. Chem.,2019,vol. 131,p. 1329 - 1333,5

33
[ 1013031-65-6 ]
C₂₃H₂₅⁽²⁾H₂NO [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2019,vol. 58,p. 1315 - 1319
Angew. Chem.,2019,vol. 131,p. 1329 - 1333,5

34
[ 1013031-65-6 ]
tert-butyl 2-(3-bromo-2-((tert-butyldimethylsilyloxy)methyl)phenyl)-2-hydroxyethyl(methyl)carbamate [ No CAS ]