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CAS 1261450-40-1 3-Aminomethyl-5-fluoro-benzonitrile molecular structure lightbox
CAS RN: 1261450-40-1

3-Aminomethyl-5-fluoro-benzonitrile

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250926 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-032492
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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 1261450-40-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1261450-40-1 / 3-(aminomethyl)-5-fluorobenzonitrile

Standard CAS: 1261450-40-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261450-40-1
Multi CAS
No
Molecular Formula
C8H7FN2
Molecular Weight
150.150000
Exact Mass
150.059326
SMILES
C1=C(C=C(C=C1C#N)F)CN
InChI
InChI=1S/C8H7FN2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3H,4,10H2
InChIKey
VEJMNZSNQUQTBE-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
39.01
TPSA
49.81

LogP / Solubility

WLOGP
1.16
MLOGP
1.01
XLogP3
0.6
Consensus LogP
0.92
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
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)
-2.82

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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