6-methylpyridazine-3-carboxylic acid

• ChemBase ID: 803903
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: n1nc(ccc1C)C(=O)O
• Canonical SMILES: Cc1ccc(nn1)C(=O)O
• InChI: InChI=1S/C6H6N2O2/c1-4-2-3-5(6(9)10)8-7-4/h2-3H,1H3,(H,9,10)
• InChIKey: SJWGLCDFBFCHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-methylpyridazine-3-carboxylic acid
• Synonyms: 6-METHYLPYRIDAZINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 64210-60-2

CALCULATED PROPERTIES

• Acid pKa: 3.6274972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0319893
• LogD (pH = 7.4): -3.421527
• Log P: -0.04939316
• Molar Refractivity: 35.2401 cm^3
• Polarizability: 12.724335 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%