4-[(3-aminopyridin-2-yl)oxy]benzoic acid

• ChemBase ID: 74669
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: n1c(c(ccc1)N)Oc1ccc(cc1)C(=O)O
• Canonical SMILES: Nc1cccnc1Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H10N2O3/c13-10-2-1-7-14-11(10)17-9-5-3-8(4-6-9)12(15)16/h1-7H,13H2,(H,15,16)
• InChIKey: IVQWVHDHYYEXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-aminopyridin-2-yl)oxy]benzoic acid
• IUPAC Traditional name: 4-[(3-aminopyridin-2-yl)oxy]benzoic acid
• Synonyms: 4-[(3-Aminopyridin-2-yl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD04036081
• PubChem SID: 162039588
• PubChem CID: 18526433

CALCULATED PROPERTIES

• Acid pKa: 4.269363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4202263
• LogD (pH = 7.4): -1.3100307
• Log P: 1.5732012
• Molar Refractivity: 62.412 cm^3
• Polarizability: 23.247084 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true