[ CAS No. 1256795-14-8 ] {[proInfo.proName]}

Name: 1256795-14-8|6-Bromo-5-methylquinoline|97%
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SKU: A331348
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Quality Control of [ 1256795-14-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1256795-14-8 ]

SDS Specification

Alternatived Products of [ 1256795-14-8 ]

Product Details of [ 1256795-14-8 ]

CAS No. :	1256795-14-8	MDL No. :	MFCD18260465
Formula :	C₁₀H₈BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BQFFOKXBGUHZLJ-UHFFFAOYSA-N
M.W :	222.08	Pubchem ID :	121226474
Synonyms :

Calculated chemistry of [ 1256795-14-8 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.41
TPSA :	12.89 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) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0292 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.142 mg/ml ; 0.000639 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00251 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Safety of [ 1256795-14-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1256795-14-8 ]

* 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 [ 1256795-14-8 ]

[ 1256795-14-8 ] Synthesis Path-Downstream 1~14

1
[ 6933-10-4 ]
[ 56-81-5 ]
[ 122759-89-1 ]
6-bromo-5-methylquinoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
25%; 20%	With sulfuric acid; sodium 3-nitrobenzenesulfonate; In water; at 120 - 130℃; for 1.5h;	The raw materials 3,5-difluoroaniline G-1 (5.6 g, 27 mmol) and sodium 3-nitrobenzenesulfonate (7.2 g, 32 mmol) Was added to a mixed solution of concentrated sulfuric acid (15 mL) and water (6 mL) After heating to an internal temperature of 120 C, glycerol (7.4 g, 80 mmol) After the addition was completed, the temperature was raised to 130 C and reacted for 1.5h, then cooled. The reaction was poured into crushed ice, concentrated ammonia water to adjust the pH to 5 ~ 6, the precipitated solid was filtered off, washed with water, After drying, column chromatography gave 3.82 g of white solid compound G-2 in 58% yield. A mixture of 6-bromo-7-methylquinoline (I-2) and 6-bromo-5-methylquinoline (J-1) was synthesized. Then separated by supercritical preparative chromatography (SFC), IC-H column, mobile phase: isopropanol / carbon dioxide = 18/82, detection wavelength: 254nm. The first fraction was collected as 6-bromo-7-methylquinoline (I-2) as a white solid, yield: 25%. The second fraction was collected as a 6-bromo-5-methylquinoline (J-1) white solid in a yield of 20%
	With sulfuric acid; sodium 3-nitrobenzenesulfonate; In water; at 110 - 140℃;	General procedure: 4-Bromo-3-fluoroaniline (D-1, 5.0 g, 26.3 mmol) and sodium 3-nitrobenzenesulfonate (7.1 g, 31.6 mmol)were added to the mixture of H2SO4 (20ml) and H2O (10ml). When the mixture was heated to 110C, Glycerin (7.27 g,78.9 mmol) was added slowly, then the reactionwas stirred at 140C overnight. After cooled to rt, the mixture was poured to alarge amount of ice water, concentrated ammonia water was added to adjust topH=8, then extracted with EtOAc, washed with brine and dried over anhydrous Na2SO4,then purified by flash column chromatography to afford6-bromo-7-fluoroquinoline as white solid (D-2,4.8 g, 81% yield). LC-MS (ESI): [M+H]+=226. 1H NMR (400MHz, CDCl3) delta 8.93 (dd, J1=4.4Hz, J2=1.6 Hz, 1H),8.12-8.02 (m, 2H), 7.81 (d, J=9.6 Hz, 1H), 7.41 (dd, J1=8.4 Hz, J2=4.4 Hz, 1H).

Reference： [1]Patent: CN105968115,2016,A .Location in patent: Paragraph 0492; 0518-0520
[2]Bioorganic and Medicinal Chemistry,2016,vol. 24,p. 4281 - 4290

2
[ 1256795-14-8 ]
[ 1635407-63-4 ]