1-[(2-chlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 40420
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: c1(c(=O)n(Cc2c(Cl)cccc2)ccc1)C(=O)O
• Canonical SMILES: Clc1ccccc1Cn1cccc(c1=O)C(=O)O
• InChI: InChI=1S/C13H10ClNO3/c14-11-6-2-1-4-9(11)8-15-7-3-5-10(12(15)16)13(17)18/h1-7H,8H2,(H,17,18)
• InChIKey: IMCXRWVIOONIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
• Synonyms: 1-(2-Chlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 66158-19-8
• MDL Number: MFCD00140815
• PubChem SID: 162045183
• PubChem CID: 2763480

CALCULATED PROPERTIES

• Acid pKa: 3.8261716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47937664
• LogD (pH = 7.4): -1.0938689
• Log P: 2.1562989
• Molar Refractivity: 68.4337 cm^3
• Polarizability: 25.643066 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 174 °C; 170-174°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%