CAS RN: 210113-71-6
4′-(Bromomethyl)-2-chloro-1,1′-biphenyl
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS210113-71-6
- Purity/Analytical Methods: >99.0%
210113-71-6 / 1-(bromomethyl)-4-(2-chlorophenyl)benzene
Basic Information
CAS
210113-71-6
Multi CAS
No
Molecular Formula
C13H10BrCl
Molecular Weight
281.570000
Exact Mass
279.965440
SMILES
C1=CC=C(C(=C1)C2=CC=C(C=C2)CBr)Cl
InChI
InChI=1S/C13H10BrCl/c14-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)15/h1-8H,9H2
InChIKey
AKKKBAAKKXGEQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
Molar refractivity
69.52
TPSA
0.0000
LogP / Solubility
WLOGP
4.9
MLOGP
4.32
XLogP3
5.1
Consensus LogP
4.77
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
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)
-0.96
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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