CAS RN: 163837-57-8
(-)-4-Chlorobenzhydrylamine
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS163837-57-8
- Purity/Analytical Methods: >99.0%
163837-57-8 / (R)-(4-chlorophenyl)-phenylmethanamine
Basic Information
CAS
163837-57-8
Multi CAS
No
Molecular Formula
C13H12ClN
Molecular Weight
217.690000
Exact Mass
217.065827
SMILES
C1=CC=C(C=C1)[C@H](C2=CC=C(C=C2)Cl)N
InChI
InChI=1S/C13H12ClN/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H,15H2/t13-/m1/s1
InChIKey
XAFODXGEQUOEKN-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.92
TPSA
26.02
LogP / Solubility
WLOGP
3.39
MLOGP
2.98
XLogP3
3.5
Consensus LogP
3.29
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
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)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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