CAS RN: 2272-45-9
BENZAL-P-TOLUIDINE
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS2272-45-9
- Purity/Analytical Methods: >99.0%
2272-45-9 / N-(4-methylphenyl)-1-phenylmethanimine
Basic Information
CAS
2272-45-9
Multi CAS
No
Molecular Formula
C14H13N
Molecular Weight
195.260000
Exact Mass
195.104799
SMILES
CC1=CC=C(C=C1)N=CC2=CC=CC=C2
InChI
InChI=1S/C14H13N/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13/h2-11H,1H3
InChIKey
MSFVFFZPHJPOHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
64.88
TPSA
12.36
LogP / Solubility
WLOGP
3.75
MLOGP
3.3
XLogP3
3.2
Consensus LogP
3.42
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.25
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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