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

• ChemBase ID: 811633
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: OC(=O)c1cc(cnc1)c1cc2c(cc1)OCO2
• Canonical SMILES: OC(=O)c1cncc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H9NO4/c15-13(16)10-3-9(5-14-6-10)8-1-2-11-12(4-8)18-7-17-11/h1-6H,7H2,(H,15,16)
• InChIKey: KEWQGSJJLHOVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 842170-41-6

CALCULATED PROPERTIES

• Acid pKa: 3.7952857
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.099297024
• LogD (pH = 7.4): -1.6146225
• Log P: 1.3864449
• Molar Refractivity: 62.0604 cm^3
• Polarizability: 25.169693 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%