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CAS 1261820-96-5 3-(aminomethyl)-5-chloroBenzonitrile molecular structure lightbox
CAS RN: 1261820-96-5

3-(aminomethyl)-5-chloroBenzonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250831 50mg / 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1261820-96-5
  • Purity/Analytical Methods: >99.0%
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1261820-96-5 / 3-(aminomethyl)-5-chlorobenzonitrile

Standard CAS: 1261820-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261820-96-5
Multi CAS
No
Molecular Formula
C8H7ClN2
Molecular Weight
166.610000
Exact Mass
166.029776
SMILES
C1=C(C=C(C=C1C#N)Cl)CN
InChI
InChI=1S/C8H7ClN2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3H,4,10H2
InChIKey
YZUOCVPLXGXSEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.06
TPSA
49.81

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.1
Consensus LogP
1.41
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

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

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