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CAS 68765-52-6 3-AMino-4-(phenylaMino)benzonitrile molecular structure lightbox
CAS RN: 68765-52-6

3-AMino-4-(phenylaMino)benzonitrile

  • Product code: SSC-178451
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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: ≥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 68765-52-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

68765-52-6 / 3-amino-4-anilinobenzonitrile

Standard CAS: 68765-52-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
68765-52-6
Multi CAS
No
Molecular Formula
C13H11N3
Molecular Weight
209.250000
Exact Mass
209.095297
InChI
InChI=1S/C13H11N3/c14-9-10-6-7-13(12(15)8-10)16-11-4-2-1-3-5-11/h1-8,16H,15H2
InChIKey
IQOJDSWWUHQSEO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.29
TPSA
61.84

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.5
Consensus LogP
2.64
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

Drug-likeness / Medicinal Chemistry

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

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