6-chloro-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

• ChemBase ID: 114870
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: c1(c(=O)[nH]nc(c1)Cl)C(=O)O
• Canonical SMILES: Clc1n[nH]c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C5H3ClN2O3/c6-3-1-2(5(10)11)4(9)8-7-3/h1H,(H,8,9)(H,10,11)
• InChIKey: LIXNWFSTAHULTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-oxo-2,3-dihydropyridazine-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-3-oxo-2H-pyridazine-4-carboxylic acid
• Synonyms: 6-Chloro-3-oxo-2,3-dihydro-pyridazine-4-carboxylic acid; 6-chloro-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

Database IDs

• CAS Number: 50681-26-0
• MDL Number: MFCD08246139
• PubChem SID: 162100062
• PubChem CID: 334015

CALCULATED PROPERTIES

• Acid pKa: 3.1379542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6092315
• LogD (pH = 7.4): -3.7376912
• Log P: -0.27378374
• Molar Refractivity: 36.8191 cm^3
• Polarizability: 13.589302 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Partition Coefficient: 0.83
• Hydrophobicity(logP): -0.016

Product Information

• Purity: 95%; 95+%