6-chloropyridazine-4-carboxylic acid

• ChemBase ID: 90753
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: n1nc(cc(c1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(Cl)nnc1
• InChI: InChI=1S/C5H3ClN2O2/c6-4-1-3(5(9)10)2-7-8-4/h1-2H,(H,9,10)
• InChIKey: GYRNORMCWYVKCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridazine-4-carboxylic acid
• IUPAC Traditional name: 6-chloropyridazine-4-carboxylic acid
• Synonyms: 5-Carboxy-3-chloropyridazine; 3-Chloropyridazine-5-carboxylic acid; 6-Chloropyridazine-4-carboxylic acid

Database IDs

• PubChem SID: 162104846
• PubChem CID: 21113014

CALCULATED PROPERTIES

• LogD (pH = 7.4): -3.0674317
• Log P: 0.2576082
• Molar Refractivity: 36.8867 cm^3
• Polarizability: 13.027883 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.6497192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5897729

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant