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CAS 887981-96-6 6-(2-Acetylaminophenyl)-picolinic acid molecular structure lightbox
CAS RN: 887981-96-6

6-(2-Acetylaminophenyl)-picolinic acid

  • Product code: SSC-200524
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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 887981-96-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

887981-96-6 / 6-(3-cyanophenyl)pyridine-2-carboxylic acid

Standard CAS: 887981-96-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
887981-96-6
Multi CAS
Yes
Molecular Formula
C13H8N2O2
Molecular Weight
224.210000
Exact Mass
224.058578
InChI
InChI=1S/C13H8N2O2/c14-8-9-3-1-4-10(7-9)11-5-2-6-12(15-11)13(16)17/h1-7H,(H,16,17)
InChIKey
ZCOZAVSZIZHBRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.35
TPSA
73.98

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
2.1
Consensus LogP
2.15
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

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

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