CAS RN: 2417554-17-5
5-(5-aminopyridin-3-yl)isophthalic acid
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2417554-17-5
- Purity/Analytical Methods: >99.0%
2417554-17-5 / 5-(5-amino-3-pyridinyl)benzene-1,3-dicarboxylic acid
Basic Information
CAS
2417554-17-5
Multi CAS
No
Molecular Formula
C13H10N2O4
Molecular Weight
258.230000
Exact Mass
258.064057
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C2=CC(=CN=C2)N
InChI
InChI=1S/C13H10N2O4/c14-11-4-10(5-15-6-11)7-1-8(12(16)17)3-9(2-7)13(18)19/h1-6H,14H2,(H,16,17)(H,18,19)
InChIKey
FCDAZHQUQIDJIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
68
TPSA
113.51
LogP / Solubility
WLOGP
1.73
MLOGP
1.53
XLogP3
0.8
Consensus LogP
1.35
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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