1-[(2-chloro-4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase ID: 258770
• Molecular Formular: C12H10ClFN2O3
• Molecular Mass: 284.6708032
• Monoisotopic Mass: 284.03639809
• SMILES: N1=C(C(=O)O)CCC(=O)N1Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1N=C(CCC1=O)C(=O)O
• InChI: InChI=1S/C12H10ClFN2O3/c13-9-5-8(14)2-1-7(9)6-16-11(17)4-3-10(15-16)12(18)19/h1-2,5H,3-4,6H2,(H,18,19)
• InChIKey: LLLDNHZNFJHZKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• Synonyms: 1-[(2-chloro-4-fluorophenyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08442249
• PubChem SID: 164314680
• PubChem CID: 16769094

CALCULATED PROPERTIES

• Acid pKa: 2.7117915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48431194
• LogD (pH = 7.4): -1.2681525
• Log P: 2.2321904
• Molar Refractivity: 65.6928 cm^3
• Polarizability: 24.865835 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.783

Product Information

• Purity: 95%