[ CAS No. 116986-09-5 ] {[proInfo.proName]}

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2D 3D

Structure of 116986-09-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 116986-09-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 116986-09-5 ]

SDS Specification

Alternatived Products of [ 116986-09-5 ]

Product Details of [ 116986-09-5 ]

CAS No. :	116986-09-5	MDL No. :	MFCD07367953
Formula :	C₈H₈BrNO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NPIDZOQTBRDJRT-UHFFFAOYSA-N
M.W :	230.06	Pubchem ID :	25099108
Synonyms :

Calculated chemistry of [ 116986-09-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.35
TPSA :	39.19 ?2

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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.823 mg/ml ; 0.00358 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	2.12 mg/ml ; 0.00924 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.099 mg/ml ; 0.000431 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Safety of [ 116986-09-5 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501	UN#:	3261
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 116986-09-5 ]

* 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 [ 116986-09-5 ]

[ 116986-09-5 ] Synthesis Path-Downstream 1~12

1
[ 59718-84-2 ]
[ 116986-09-5 ]

Yield	Reaction Conditions	Operation in experiment
80.6%	With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In tetrachloromethane; at 90℃; for 16h;Inert atmosphere;	A mixture of methyl 3-methylpicolinate (4.1 g, 27.1 mmol), NBS (5.8 g, 32.5 mmol), and AIBN (100 mg, 0.61 mmol) in carbon tetrachloride (55 mL) was stuffed at 90 C for 16 h under nitrogen. The mixture was filtered and concentrated before being purified by column chromatography to give the desired product (5.0 g, 80.6%). ?H NMR (400 MHz, CDC13, ): 8.67 (dd, J= 1.6, 4.6 Hz, 1 H), 7.91 (dd, J= 1.5, 7.9 Hz, 1 H), 7.48 (dd, J= 4.6, 7.9 Hz, 1 H), 4.95 (s, 2 H), 4.07 - 4.03 (m, 3 H). LCMS (mlz): 229.9 (M+1).

Reference： [1]Patent: WO2015/200677,2015,A2 .Location in patent: Paragraph 00472; 00473
[2]Journal fur praktische Chemie (Leipzig 1954),1987,vol. 329,p. 557 - 562
[3]Organic Letters,2017,vol. 19,p. 3895 - 3898

2
[ 2365-48-2 ]
[ 116986-09-5 ]
[ 116985-94-5 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1987,vol. 329,p. 557 - 562

3
[ 116986-09-5 ]
[ 116985-98-9 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1987,vol. 329,p. 557 - 562

4
[ 107-10-8 ]
[ 116986-09-5 ]
[ 1046121-02-1 ]