1-[(4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase ID: 259429
• Molecular Formular: C12H11FN2O3
• Molecular Mass: 250.2257432
• Monoisotopic Mass: 250.07537044
• SMILES: N1=C(C(=O)O)CCC(=O)N1Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1=NN(C(=O)CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O3/c13-9-3-1-8(2-4-9)7-15-11(16)6-5-10(14-15)12(17)18/h1-4H,5-7H2,(H,17,18)
• InChIKey: DATJEUAWIDGGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442496
• PubChem SID: 164315339
• PubChem CID: 16769315

CALCULATED PROPERTIES

• Acid pKa: 2.9454675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8838646
• LogD (pH = 7.4): -1.8525721
• Log P: 1.6281457
• Molar Refractivity: 60.888 cm^3
• Polarizability: 22.897203 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.07

Product Information

• Purity: 95%