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CAS 80021-34-7 6-(3-Nitrophenyl)-picolinic acid molecular structure lightbox
CAS RN: 80021-34-7

6-(3-Nitrophenyl)-picolinic acid

  • Product code: SSC-189028
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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: 5g
  • 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 80021-34-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

80021-34-7 / 6-(3-nitrophenyl)pyridine-2-carboxylic acid

Standard CAS: 80021-34-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80021-34-7
Multi CAS
No
Molecular Formula
C12H8N2O4
Molecular Weight
244.200000
Exact Mass
244.048407
InChI
InChI=1S/C12H8N2O4/c15-12(16)11-6-2-5-10(13-11)8-3-1-4-9(7-8)14(17)18/h1-7H,(H,15,16)
InChIKey
RZDPUNHNZGWZNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.29
TPSA
93.33

LogP / Solubility

WLOGP
2.35
MLOGP
2.08
XLogP3
2.2
Consensus LogP
2.21
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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