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CAS 17583-40-3 2-(methylamino)benzonitrile molecular structure lightbox
CAS RN: 17583-40-3

2-(methylamino)benzonitrile

  • Product code: SSC-077093
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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: 5g
  • Available purity: ＞97%
  • 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 17583-40-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

17583-40-3 / 2-(methylamino)benzonitrile

Standard CAS: 17583-40-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17583-40-3
Multi CAS
No
Molecular Formula
C8H8N2
Molecular Weight
132.160000
Exact Mass
132.068748
SMILES
CNC1=CC=CC=C1C#N
InChI
InChI=1S/C8H8N2/c1-10-8-5-3-2-4-7(8)6-9/h2-5,10H,1H3
InChIKey
SHIBMGQAICRHTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.7
TPSA
35.82

LogP / Solubility

WLOGP
1.6
MLOGP
1.4
XLogP3
2.2
Consensus LogP
1.73
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
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)
-2.39

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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