5-{[(pyridin-3-ylmethyl)amino]methyl}furan-2-carboxylic acid

• ChemBase ID: 124377
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(oc(cc1)CNCc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)CNCc1cccnc1
• InChI: InChI=1S/C12H12N2O3/c15-12(16)11-4-3-10(17-11)8-14-7-9-2-1-5-13-6-9/h1-6,14H,7-8H2,(H,15,16)
• InChIKey: VJKZJRSOKVCZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(pyridin-3-ylmethyl)amino]methyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{[(pyridin-3-ylmethyl)amino]methyl}furan-2-carboxylic acid
• Synonyms: 5-(((pyridin-3-ylmethyl)amino)methyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 162218730
• PubChem CID: 17605320

CALCULATED PROPERTIES

• Acid pKa: 2.7379827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7953215
• LogD (pH = 7.4): -2.0161383
• Log P: -1.7989209
• Molar Refractivity: 61.2863 cm^3
• Polarizability: 23.453157 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true