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CAS 327056-71-3 3-CHLORO-5-CYANO-BENZOIC ACID molecular structure lightbox
CAS RN: 327056-71-3

3-CHLORO-5-CYANO-BENZOIC ACID

  • Product code: SSC-138377
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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 327056-71-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

327056-71-3 / 3-chloro-5-cyanobenzoic acid

Standard CAS: 327056-71-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
327056-71-3
Multi CAS
No
Molecular Formula
C8H4CLNO2
Molecular Weight
181.570000
Exact Mass
180.993056
InChI
InChI=1S/C8H4ClNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12)
InChIKey
CAZBPYYWJAVBMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.13
TPSA
61.09

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
1.8
Consensus LogP
1.8
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.47

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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