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CAS 1261499-40-4 5-(AMINOMETHYL)-2-CHLOROBENZONITRILE molecular structure lightbox
CAS RN: 1261499-40-4

5-(AMINOMETHYL)-2-CHLOROBENZONITRILE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250527 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-032573
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1261499-40-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1261499-40-4 / 5-(aminomethyl)-2-chlorobenzonitrile

Standard CAS: 1261499-40-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261499-40-4
Multi CAS
No
Molecular Formula
C8H7ClN2
Molecular Weight
166.610000
Exact Mass
166.029776
SMILES
C1=CC(=C(C=C1CN)C#N)Cl
InChI
InChI=1S/C8H7ClN2/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3H,4,10H2
InChIKey
YBAVDMUZYWKFRR-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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