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CAS 157864-32-9 N-benzyl-2-chloroquinazolin-4-amine molecular structure lightbox
CAS RN: 157864-32-9

N-benzyl-2-chloroquinazolin-4-amine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260507 250mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS157864-32-9
  • Purity/Analytical Methods: >99.0%
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157864-32-9 / N-benzyl-2-chloroquinazolin-4-amine

Standard CAS: 157864-32-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157864-32-9
Multi CAS
No
Molecular Formula
C15H12ClN3
Molecular Weight
269.730000
Exact Mass
269.071975
SMILES
C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)Cl
InChI
InChI=1S/C15H12ClN3/c16-15-18-13-9-5-4-8-12(13)14(19-15)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18,19)
InChIKey
JXCBIDUKEIBVKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
16
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.32
TPSA
37.81

LogP / Solubility

WLOGP
3.9
MLOGP
3.44
XLogP3
4.3
Consensus LogP
3.88
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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