6-chloro-N-phenylpyridazine-3-carboxamide

• ChemBase ID: 274149
• Molecular Formular: C11H8ClN3O
• Molecular Mass: 233.65372
• Monoisotopic Mass: 233.03558957
• SMILES: C(=O)(c1nnc(cc1)Cl)Nc1ccccc1
• Canonical SMILES: Clc1ccc(nn1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C11H8ClN3O/c12-10-7-6-9(14-15-10)11(16)13-8-4-2-1-3-5-8/h1-7H,(H,13,16)
• InChIKey: UMHHKPUWXKBQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-phenylpyridazine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-phenylpyridazine-3-carboxamide
• Synonyms: 6-chloro-N-phenylpyridazine-3-carboxamide

Database IDs

• MDL Number: MFCD12165787
• PubChem SID: 164330059
• PubChem CID: 21673890

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0777578
• LogD (pH = 7.4): 2.077548
• Log P: 2.0777605
• Molar Refractivity: 64.792 cm^3
• Polarizability: 23.137964 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.688189

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%