1-benzyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase ID: 258997
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: N1=C(C(=O)O)CCC(=O)N1Cc1ccccc1
• Canonical SMILES: OC(=O)C1=NN(C(=O)CC1)Cc1ccccc1
• InChI: InChI=1S/C12H12N2O3/c15-11-7-6-10(12(16)17)13-14(11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17)
• InChIKey: XSCGWIQJFOAUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442481
• PubChem SID: 164314907
• PubChem CID: 16769302

CALCULATED PROPERTIES

• Acid pKa: 3.2171524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7757219
• LogD (pH = 7.4): -1.9569327
• Log P: 1.4854437
• Molar Refractivity: 60.6716 cm^3
• Polarizability: 23.134363 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.927

Product Information

• Purity: 95%