4-phenylpyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 798866
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: Cl.n1cc(c(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnccc1c1ccccc1.Cl
• InChI: InChI=1S/C12H9NO2.ClH/c14-12(15)11-8-13-7-6-10(11)9-4-2-1-3-5-9;/h1-8H,(H,14,15);1H
• InChIKey: NNCYGQPSTPUTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylpyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-phenylpyridine-3-carboxylic acid hydrochloride
• Synonyms: 4-phenyl-3-pyridinecarboxylic acid hydrochloride

Database IDs

• CAS Number: 103863-13-4

CALCULATED PROPERTIES

• Acid pKa: 2.1524768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5626203
• LogD (pH = 7.4): -0.97445154
• Log P: 0.9673497
• Molar Refractivity: 56.2935 cm^3
• Polarizability: 22.718431 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%