CAS RN: 7510-28-3
1-(chloromethyl)-2-(phenylmethyl)benzene
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS7510-28-3
- Purity/Analytical Methods: >99.0%
7510-28-3 / 1-benzyl-2-(chloromethyl)benzene
Basic Information
CAS
7510-28-3
Multi CAS
Yes
Molecular Formula
C14H13CL
Molecular Weight
216.700000
Exact Mass
216.070578
InChI
InChI=1S/C14H13Cl/c15-11-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKey
LPCDKGCUDQLTIX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
Molar refractivity
65.25
TPSA
0.0000
LogP / Solubility
WLOGP
4.02
MLOGP
3.54
XLogP3
4.2
Consensus LogP
3.92
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
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)
-1.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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