6-chloropyridazine-3-carboxamide

• ChemBase ID: 67842
• Molecular Formular: C5H4ClN3O
• Molecular Mass: 157.55776
• Monoisotopic Mass: 157.00428944
• SMILES: c1(ccc(nn1)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(nn1)Cl
• InChI: InChI=1S/C5H4ClN3O/c6-4-2-1-3(5(7)10)8-9-4/h1-2H,(H2,7,10)
• InChIKey: NMCKZYHQHAZHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridazine-3-carboxamide
• IUPAC Traditional name: 3-CL-6-pyridazinecarboxamide
• Synonyms: 6-Chloropyridazine-3-carboxamide; 3-Chloro-pyridazine-6-carboxamide

Database IDs

• CAS Number: 66346-83-6
• MDL Number: MFCD09258882
• PubChem SID: 162033577
• PubChem CID: 12577557

CALCULATED PROPERTIES

• Acid pKa: 13.139304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16348408
• LogD (pH = 7.4): -0.16348338
• Log P: -0.1634841
• Molar Refractivity: 38.3369 cm^3
• Polarizability: 13.485765 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.35

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%; min 97%