![CAS 1242339-65-6 5-(Benzo[d][1,3]dioxol-5-yl)picolinic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1242339-65-6.gif)
CAS RN: 1242339-65-6
5-(Benzo[d][1,3]dioxol-5-yl)picolinic acid
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS1242339-65-6
- Purity/Analytical Methods: >99.0%
1242339-65-6 / 5-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
Basic Information
CAS
1242339-65-6
Multi CAS
No
Molecular Formula
C13H9NO4
Molecular Weight
243.210000
Exact Mass
243.053158
SMILES
C1OC2=C(O1)C=C(C=C2)C3=CN=C(C=C3)C(=O)O
InChI
InChI=1S/C13H9NO4/c15-13(16)10-3-1-9(6-14-10)8-2-4-11-12(5-8)18-7-17-11/h1-6H,7H2,(H,15,16)
InChIKey
BXNYEVLXUVJXME-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.76
TPSA
68.65
LogP / Solubility
WLOGP
2.18
MLOGP
1.92
XLogP3
2.2
Consensus LogP
2.1
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.66
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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