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CAS 69022-35-1 3-amino-2-methyl-benzonitrile molecular structure lightbox
CAS RN: 69022-35-1

3-amino-2-methyl-benzonitrile

  • Product code: SSC-178648
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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 69022-35-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

69022-35-1 / 3-amino-2-methylbenzonitrile

Standard CAS: 69022-35-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
69022-35-1
Multi CAS
Yes
Molecular Formula
C8H8N2
Molecular Weight
132.160000
Exact Mass
132.068748
InChI
InChI=1S/C8H8N2/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,10H2,1H3
InChIKey
BSMSSOYMWIEQKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.31
TPSA
49.81

LogP / Solubility

WLOGP
1.45
MLOGP
1.27
XLogP3
1.3
Consensus LogP
1.34
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.69
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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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