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CAS 22246-20-4 2-cyano-4-methoxybenzoic acid molecular structure lightbox
CAS RN: 22246-20-4

2-cyano-4-methoxybenzoic acid

  • Product code: SSC-107107
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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 22246-20-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

22246-20-4 / 2-cyano-4-methoxybenzoic acid

Standard CAS: 22246-20-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22246-20-4
Multi CAS
No
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
SMILES
COC1=CC(=C(C=C1)C(=O)O)C#N
InChI
InChI=1S/C9H7NO3/c1-13-7-2-3-8(9(11)12)6(4-7)5-10/h2-4H,1H3,(H,11,12)
InChIKey
NZFOBVIPHWZEIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.67
TPSA
70.32

LogP / Solubility

WLOGP
1.27
MLOGP
1.11
XLogP3
1.1
Consensus LogP
1.16
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
Class (SILICOS-IT)
Moderately 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)
-2.9

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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