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CAS 117738-82-6 3-CYANO-4-METHOXYBENZOIC ACID molecular structure lightbox
CAS RN: 117738-82-6

3-CYANO-4-METHOXYBENZOIC ACID

  • Product code: SSC-017598
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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 117738-82-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

117738-82-6 / 3-cyano-4-methoxybenzoic acid

3-CYANO-4-METHOXYBENZOIC ACID | DTXSID60621275 | RefChem:500603

Standard CAS: 117738-82-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117738-82-6
Multi CAS
Yes
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
SMILES
COC1=C(C=C(C=C1)C(=O)O)C#N
InChI
InChI=1S/C9H7NO3/c1-13-8-3-2-6(9(11)12)4-7(8)5-10/h2-4H,1H3,(H,11,12)
InChIKey
OTZHDJMZVQTSBJ-UHFFFAOYSA-N
Synonyms
3-CYANO-4-METHOXYBENZOIC ACID DTXSID60621275 RefChem:500603 DTXCID90572029 112-718-2

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
1.4
Consensus LogP
1.26
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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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