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CAS 13540-93-7 Benzylamine, N-(p-chlorobenzylidene)- (6CI,8CI) molecular structure lightbox
CAS RN: 13540-93-7

Benzylamine, N-(p-chlorobenzylidene)- (6CI,8CI)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250702 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS13540-93-7
  • Purity/Analytical Methods: >99.0%
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13540-93-7 / N-benzyl-1-(4-chlorophenyl)methanimine

Standard CAS: 13540-93-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13540-93-7
Multi CAS
No
Molecular Formula
C14H12ClN
Molecular Weight
229.700000
Exact Mass
229.065827
SMILES
C1=CC=C(C=C1)CN=CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H12ClN/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKey
BZBIJDZJMFLHDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
69.19
TPSA
12.36

LogP / Solubility

WLOGP
3.96
MLOGP
3.49
XLogP3
3.8
Consensus LogP
3.75
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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)
-1.31

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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