1-benzyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 231815
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: n1n(c(=O)ccc1C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(=O)n(n1)Cc1ccccc1
• InChI: InChI=1S/C12H10N2O3/c15-11-7-6-10(12(16)17)13-14(11)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)
• InChIKey: MTSJTBMELMDWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-6-oxopyridazine-3-carboxylic acid
• Synonyms: 1-Benzyl-6-oxo-1,6-dihydro-pyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03965721
• PubChem SID: 164287725
• PubChem CID: 2026545

CALCULATED PROPERTIES

• Acid pKa: 3.0999901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75979483
• LogD (pH = 7.4): -1.8506017
• Log P: 1.6108457
• Molar Refractivity: 61.7416 cm^3
• Polarizability: 22.88674 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.071

Product Information

• Purity: 95%