5,6-dimethyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

• ChemBase ID: 254299
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c(c(n[nH]c1=O)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(=O)[nH]nc(c1C)C
• InChI: InChI=1S/C7H8N2O3/c1-3-4(2)8-9-6(10)5(3)7(11)12/h1-2H3,(H,9,10)(H,11,12)
• InChIKey: PEEUHPHVIGBEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid
• IUPAC Traditional name: 5,6-dimethyl-3-oxo-2H-pyridazine-4-carboxylic acid
• Synonyms: 5,6-dimethyl-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

Database IDs

• MDL Number: MFCD10686669
• PubChem SID: 164310209
• PubChem CID: 28818761

CALCULATED PROPERTIES

• Acid pKa: 3.8299665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9873636
• LogD (pH = 7.4): -3.562573
• Log P: -0.31410405
• Molar Refractivity: 40.8688 cm^3
• Polarizability: 15.228928 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.093

Product Information

• Purity: 95%