CAS RN: 7529-20-6
3-Aminoisonicotinic acid hydrate (1:1)
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock3 grade groups
- Product code: starshine_CAS7529-20-6
- Purity/Analytical Methods: >99.0%
7529-20-6 / 3-aminopyridine-4-carboxylic acid;hydrate
Basic Information
CAS
7529-20-6
Multi CAS
Yes
Molecular Formula
C6H8N2O3
Molecular Weight
156.140000
Exact Mass
156.053492
InChI
InChI=1S/C6H6N2O2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,7H2,(H,9,10)
InChIKey
FYEQKMAVRYRMBL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
39.22
TPSA
107.71
LogP / Solubility
WLOGP
-0.46
MLOGP
-0.41
XLogP3
-0.46
Consensus LogP
-0.44
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.51
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.41
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4
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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