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CAS 99767-45-0 2-aMino-5-cyanobenzoic acid molecular structure lightbox
CAS RN: 99767-45-0

2-aMino-5-cyanobenzoic acid

  • Product code: SSC-213329
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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 99767-45-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

99767-45-0 / 2-amino-5-cyanobenzoic acid

Standard CAS: 99767-45-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
99767-45-0
Multi CAS
No
Molecular Formula
C8H6N2O2
Molecular Weight
162.150000
Exact Mass
162.042927
InChI
InChI=1S/C8H6N2O2/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3H,10H2,(H,11,12)
InChIKey
HQNZNIJPAYTWJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
42.53
TPSA
87.11

LogP / Solubility

WLOGP
0.84
MLOGP
0.73
XLogP3
0.7
Consensus LogP
0.76
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11

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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