4-[(5-aminopyridin-2-yl)oxy]benzoic acid

• ChemBase ID: 74688
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: n1c(ccc(c1)N)Oc1ccc(cc1)C(=O)O
• Canonical SMILES: Nc1ccc(nc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H10N2O3/c13-9-3-6-11(14-7-9)17-10-4-1-8(2-5-10)12(15)16/h1-7H,13H2,(H,15,16)
• InChIKey: YRVUUSCJSWKUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-aminopyridin-2-yl)oxy]benzoic acid
• IUPAC Traditional name: 4-[(5-aminopyridin-2-yl)oxy]benzoic acid
• Synonyms: 4-[(5-Aminopyridin-2-yl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD08445671
• PubChem SID: 162039607
• PubChem CID: 26369768

CALCULATED PROPERTIES

• Acid pKa: 4.2731977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4235079
• LogD (pH = 7.4): -1.3075285
• Log P: 1.5683305
• Molar Refractivity: 62.412 cm^3
• Polarizability: 23.245346 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant