6-phenoxypyridine-3-carboxylic acid

• ChemBase ID: 80693
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: n1c(ccc(c1)C(=O)O)Oc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C12H9NO3/c14-12(15)9-6-7-11(13-8-9)16-10-4-2-1-3-5-10/h1-8H,(H,14,15)
• InChIKey: GFEUNYLQJDQNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-phenoxypyridine-3-carboxylic acid
• Synonyms: 6-Phenoxypyridine-3-carboxylic acid; 6-Phenoxynicotinic acid; 6-phenoxypyridine-3-carboxylic acid

Database IDs

• CAS Number: 51362-38-0
• MDL Number: MFCD02682068
• PubChem SID: 162067813
• PubChem CID: 2776497

CALCULATED PROPERTIES

• Acid pKa: 3.7589116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7658967
• LogD (pH = 7.4): -0.7729216
• Log P: 2.507901
• Molar Refractivity: 57.7116 cm^3
• Polarizability: 22.095688 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C; 164-166°C
• Hydrophobicity(logP): 2.897

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%