5-(3-hydroxyphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 290852
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: O=C(O)c1cncc(c2cccc(O)c2)c1
• Canonical SMILES: Oc1cccc(c1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C12H9NO3/c14-11-3-1-2-8(5-11)9-4-10(12(15)16)7-13-6-9/h1-7,14H,(H,15,16)
• InChIKey: ZFOZRXCJNXHMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxyphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-hydroxyphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3-Hydroxyphenyl)nicotinic acid

Database IDs

• CAS Number: 1181452-05-0
• PubChem SID: 180676383
• PubChem CID: 39231670

CALCULATED PROPERTIES

• Acid pKa: 3.970558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.015149426
• LogD (pH = 7.4): -1.5368421
• Log P: 1.3701428
• Molar Refractivity: 58.2744 cm^3
• Polarizability: 23.304615 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%