6-chloro-3-hydroxypyridazine-4-carboxylic acid

• ChemBase ID: 286747
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: O=C(c1cc(Cl)nnc1O)O
• Canonical SMILES: Clc1nnc(c(c1)C(=O)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-hydroxypyridazine-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-3-hydroxypyridazine-4-carboxylic acid
• Synonyms: 6-Chloro-3-hydroxypyridazine-4-carboxylic acid

Database IDs

• CAS Number: 50681-26-0
• MDL Number: MFCD12756225
• PubChem SID: 180672278
• PubChem CID: 334015

CALCULATED PROPERTIES

• Acid pKa: 3.385655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9075493
• LogD (pH = 7.4): -2.4785194
• Log P: 1.1985004
• Molar Refractivity: 39.1811 cm^3
• Polarizability: 13.736566 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%