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CAS 72733-84-7 3-[(PYRIDIN-3-YLCARBONYL)AMINO]BENZOIC ACID molecular structure lightbox
CAS RN: 72733-84-7

3-[(PYRIDIN-3-YLCARBONYL)AMINO]BENZOIC ACID

  • Product code: SSC-182205
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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: 0.25g
  • 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 72733-84-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

72733-84-7 / 3-(pyridine-3-carbonylamino)benzoic acid

Standard CAS: 72733-84-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72733-84-7
Multi CAS
No
Molecular Formula
C13H10N2O3
Molecular Weight
242.230000
Exact Mass
242.069142
InChI
InChI=1S/C13H10N2O3/c16-12(10-4-2-6-14-8-10)15-11-5-1-3-9(7-11)13(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKey
ZPXHGRCNSBEEOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.59
TPSA
79.29

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
1.3
Consensus LogP
1.71
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
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)
-2.75

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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