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CAS 220542-03-0 4-cyano-3-hydroxybenzoic acid molecular structure lightbox
CAS RN: 220542-03-0

4-cyano-3-hydroxybenzoic acid

  • Product code: SSC-106106
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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 220542-03-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

220542-03-0 / 4-cyano-3-hydroxybenzoic acid

Standard CAS: 220542-03-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220542-03-0
Multi CAS
No
Molecular Formula
C8H5NO3
Molecular Weight
163.130000
Exact Mass
163.026943
SMILES
C1=CC(=C(C=C1C(=O)O)O)C#N
InChI
InChI=1S/C8H5NO3/c9-4-6-2-1-5(8(11)12)3-7(6)10/h1-3,10H,(H,11,12)
InChIKey
PAVYLTWYIJWKFM-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
39.78
TPSA
81.32

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
1.8
Consensus LogP
1.2
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
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)
-3.03

Drug-likeness / Medicinal Chemistry

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

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