5-chloro-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 40619
• Molecular Formular: C6H4ClNO3
• Molecular Mass: 173.55386
• Monoisotopic Mass: 172.98797067
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C(=O)O
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C6H4ClNO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)
• InChIKey: XBHXNMLFJZTSAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 5-Chloro-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 38076-80-1
• MDL Number: MFCD03425803
• PubChem SID: 162045382
• PubChem CID: 162286

CALCULATED PROPERTIES

• Acid pKa: 3.44479
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9319953
• LogD (pH = 7.4): -3.2794814
• Log P: 0.11270142
• Molar Refractivity: 38.8358 cm^3
• Polarizability: 14.343841 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265 °C; 263-265°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%