CAS RN: 150766-86-2
4-BROMOMETHYLBIPHEBYL-2′-CARBOXYLIC ACID
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS150766-86-2
- Purity/Analytical Methods: >99.0%
150766-86-2 / 2-[4-(bromomethyl)phenyl]benzoic acid
Basic Information
CAS
150766-86-2
Multi CAS
No
Molecular Formula
C14H11BrO2
Molecular Weight
291.140000
Exact Mass
289.994240
SMILES
C1=CC=C(C(=C1)C2=CC=C(C=C2)CBr)C(=O)O
InChI
InChI=1S/C14H11BrO2/c15-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
QQHZAARABFGGBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
71.47
TPSA
37.3
LogP / Solubility
WLOGP
3.95
MLOGP
3.48
XLogP3
3.4
Consensus LogP
3.61
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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