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CAS 497147-90-7 4,5-DIAMINO-2-CHLOROBENZONITRILE molecular structure lightbox
CAS RN: 497147-90-7

4,5-DIAMINO-2-CHLOROBENZONITRILE

  • Product code: SSC-155997
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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 497147-90-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

497147-90-7 / 4,5-diamino-2-chlorobenzonitrile

Standard CAS: 497147-90-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
497147-90-7
Multi CAS
No
Molecular Formula
C7H6CLN3
Molecular Weight
167.590000
Exact Mass
167.025025
InChI
InChI=1S/C7H6ClN3/c8-5-2-7(11)6(10)1-4(5)3-9/h1-2H,10-11H2
InChIKey
UWSZKJXTQGXNCK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.99
TPSA
75.83

LogP / Solubility

WLOGP
1.38
MLOGP
1.21
XLogP3
0.9
Consensus LogP
1.16
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-2.77

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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