2-[(furan-2-ylmethyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 49690
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(c(NCc2occc2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1NCc1ccco1
• InChI: InChI=1S/C11H10N2O3/c14-11(15)9-4-1-5-12-10(9)13-7-8-3-2-6-16-8/h1-6H,7H2,(H,12,13)(H,14,15)
• InChIKey: IQHMQGUDRIPWGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(2-Furylmethyl)amino]nicotinic acid

Database IDs

• MDL Number: MFCD11106739
• PubChem SID: 162054453
• PubChem CID: 28330466

CALCULATED PROPERTIES

• Acid pKa: 2.481288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24141657
• LogD (pH = 7.4): -0.50192326
• Log P: 0.2605622
• Molar Refractivity: 58.6681 cm^3
• Polarizability: 21.250381 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false