6-(1,3-dioxolan-2-yl)pyridine-3-carboxylic acid

• ChemBase ID: 801728
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: OC(=O)c1ccc(nc1)C1OCCO1
• Canonical SMILES: OC(=O)c1ccc(nc1)C1OCCO1
• InChI: InChI=1S/C9H9NO4/c11-8(12)6-1-2-7(10-5-6)9-13-3-4-14-9/h1-2,5,9H,3-4H2,(H,11,12)
• InChIKey: XEJIACYKKHAIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,3-dioxolan-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(1,3-dioxolan-2-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(1,3-DIOXOLAN-2-YL)NICOTINIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7235386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2273247
• LogD (pH = 7.4): -2.744481
• Log P: 0.5532668
• Molar Refractivity: 46.1828 cm^3
• Polarizability: 18.04269 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%