6-(2H-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid

• ChemBase ID: 811535
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: OC(=O)c1cccc(n1)c1cc2c(cc1)OCO2
• Canonical SMILES: OC(=O)c1cccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H9NO4/c15-13(16)10-3-1-2-9(14-10)8-4-5-11-12(6-8)18-7-17-11/h1-6H,7H2,(H,15,16)
• InChIKey: MNBDQFSUHNDRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
• Synonyms: 6-(3,4-METHYLENEDIOXYPHENYL)PICOLINIC ACID

Database IDs

• CAS Number: 887983-53-1

CALCULATED PROPERTIES

• Acid pKa: 0.94684446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.54586595
• LogD (pH = 7.4): -0.8589914
• Log P: 1.2202308
• Molar Refractivity: 61.3164 cm^3
• Polarizability: 25.176893 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%