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

• ChemBase ID: 74177
• Molecular Formular: C13H9NO5
• Molecular Mass: 259.21426
• Monoisotopic Mass: 259.04807239
• SMILES: n1c(c(ccc1)C(=O)O)Oc1ccc2c(c1)OCO2
• Canonical SMILES: OC(=O)c1cccnc1Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H9NO5/c15-13(16)9-2-1-5-14-12(9)19-8-3-4-10-11(6-8)18-7-17-10/h1-6H,7H2,(H,15,16)
• InChIKey: HXXHQOGRXQVZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)pyridine-3-carboxylic acid
• Synonyms: 2-(3,4-Methylenedioxyphenoxy)pyridine-3-carboxylic acid; 2-(1,3-benzodioxol-5-yloxy)nicotinic acid

Database IDs

• CAS Number: 214758-41-5
• MDL Number: MFCD01313711
• PubChem SID: 162039096
• PubChem CID: 2736879

CALCULATED PROPERTIES

• Acid pKa: 4.4190493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0168713
• LogD (pH = 7.4): -0.74228954
• Log P: 2.1311345
• Molar Refractivity: 63.4785 cm^3
• Polarizability: 24.637884 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%