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CAS 1189107-65-0 7-Bromo-8-methylquinoline-3-carboxylic acid molecular structure lightbox
CAS RN: 1189107-65-0

7-Bromo-8-methylquinoline-3-carboxylic acid

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  • Product code: starshine_CAS1189107-65-0
  • Purity/Analytical Methods: >99.0%
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1189107-65-0 / 7-bromo-8-methylquinoline-3-carboxylic acid

7-Bromo-8-methylquinoline-3-carboxylic acid | DTXSID30670992 | RefChem:310467

Standard CAS: 1189107-65-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1189107-65-0
Multi CAS
No
Molecular Formula
C11H8BrNO2
Molecular Weight
266.090000
Exact Mass
264.973840
SMILES
CC1=C(C=CC2=CC(=CN=C12)C(=O)O)Br
InChI
InChI=1S/C11H8BrNO2/c1-6-9(12)3-2-7-4-8(11(14)15)5-13-10(6)7/h2-5H,1H3,(H,14,15)
InChIKey
BVMNIAXJORZCRN-UHFFFAOYSA-N
Synonyms
7-Bromo-8-methylquinoline-3-carboxylic acid DTXSID30670992 RefChem:310467 DTXCID70621741 7-bromo-8-methyl-quinoline-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.14
TPSA
50.19

LogP / Solubility

WLOGP
3
MLOGP
2.65
XLogP3
2.8
Consensus LogP
2.82
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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