1-(3-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase ID: 233029
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: N1=C(C(=O)O)CCC(=O)N1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-8-3-2-4-9(7-8)14-11(15)6-5-10(13-14)12(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
• InChIKey: RLGKJWHAKRDOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• Synonyms: 1-(3-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD04632059
• PubChem SID: 164288939
• PubChem CID: 3747292

CALCULATED PROPERTIES

• Acid pKa: 2.9482782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57712525
• LogD (pH = 7.4): -1.548068
• Log P: 1.9323505
• Molar Refractivity: 60.8778 cm^3
• Polarizability: 23.043594 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.093

Product Information

• Purity: 95%