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CAS 1270418-02-4 3-[AMINO(CYCLOPROPYL)METHYL]BENZONITRILE molecular structure lightbox
CAS RN: 1270418-02-4

3-[AMINO(CYCLOPROPYL)METHYL]BENZONITRILE

  • Product code: SSC-034523
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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: 0.25g
  • 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 1270418-02-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1270418-02-4 / 3-[amino(cyclopropyl)methyl]benzonitrile

Standard CAS: 1270418-02-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1270418-02-4
Multi CAS
No
Molecular Formula
C11H12N2
Molecular Weight
172.230000
Exact Mass
172.100048
SMILES
C1CC1C(C2=CC=CC(=C2)C#N)N
InChI
InChI=1S/C11H12N2.ClH/c12-7-8-2-1-3-10(6-8)11(13)9-4-5-9;/h1-3,6,9,11H,4-5,13H2;1H
InChIKey
CXDUXOXXFNXOSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.81
TPSA
49.81

LogP / Solubility

WLOGP
1.97
MLOGP
1.73
XLogP3
1.3
Consensus LogP
1.67
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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