CAS RN: 1189105-49-4
7-Bromo-4-hydroxy-6-methyl-2-phenylquinoline
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1189105-49-4
- Purity/Analytical Methods: >99.0%
1189105-49-4 / 7-bromo-6-methyl-2-phenyl-1H-quinolin-4-one
7-Bromo-6-methyl-2-phenylquinoline-4-ol | 7-Bromo-4-hydroxy-6-methyl-2-phenylquinoline | 7-Bromo-6-methyl-2-phenyl-4-quinolinol
Basic Information
CAS
1189105-49-4
Multi CAS
Yes
Molecular Formula
C16H12BrNO
Molecular Weight
314.180000
Exact Mass
313.010230
SMILES
CC1=CC2=C(C=C1Br)NC(=CC2=O)C3=CC=CC=C3
InChI
InChI=1S/C16H12BrNO/c1-10-7-12-15(8-13(10)17)18-14(9-16(12)19)11-5-3-2-4-6-11/h2-9H,1H3,(H,18,19)
InChIKey
WOPFISLEZFHZFG-UHFFFAOYSA-N
Synonyms
7-Bromo-6-methyl-2-phenylquinoline-4-ol
7-Bromo-4-hydroxy-6-methyl-2-phenylquinoline
7-Bromo-6-methyl-2-phenyl-4-quinolinol
DTXSID30671020
MFCD12675099
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
82.44
TPSA
32.86
LogP / Solubility
WLOGP
4.27
MLOGP
3.77
XLogP3
4.2
Consensus LogP
4.08
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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