[email protected]
CAS 72817-94-8 Benzoic acid, 4-amino-5-cyano-2-hydroxy-3-methyl- (9CI) molecular structure lightbox
CAS RN: 72817-94-8

Benzoic acid, 4-amino-5-cyano-2-hydroxy-3-methyl- (9CI)

  • Product code: SSC-182317
GET A QUOTE
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
Request Bulk Quote

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 72817-94-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

72817-94-8 / 4-amino-5-cyano-2-hydroxy-3-methylbenzoic acid

Standard CAS: 72817-94-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72817-94-8
Multi CAS
No
Molecular Formula
C9H8N2O3
Molecular Weight
192.170000
Exact Mass
192.053492
InChI
InChI=1S/C9H8N2O3/c1-4-7(11)5(3-10)2-6(8(4)12)9(13)14/h2,12H,11H2,1H3,(H,13,14)
InChIKey
PMIRQABZZUUPJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
48.93
TPSA
107.34

LogP / Solubility

WLOGP
0.85
MLOGP
0.75
XLogP3
1.6
Consensus LogP
1.07
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
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)
-3.29

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

Customers Also Viewed

Get In Touch

Contact Us