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

• ChemBase ID: 811674
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: OC(=O)c1ccc(nc1)c1cc2c(cc1)OCO2
• Canonical SMILES: OC(=O)c1ccc(nc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H9NO4/c15-13(16)9-1-3-10(14-6-9)8-2-4-11-12(5-8)18-7-17-11/h1-6H,7H2,(H,15,16)
• InChIKey: WIKJEXASXBADSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887976-73-0

CALCULATED PROPERTIES

• Acid pKa: 3.7932634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30886555
• LogD (pH = 7.4): -1.2192371
• Log P: 1.8171622
• Molar Refractivity: 61.6884 cm^3
• Polarizability: 25.171473 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%