6-chloro-N-methylpyridazine-3-carboxamide

• ChemBase ID: 278591
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: c1(nnc(cc1)Cl)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(nn1)Cl
• InChI: InChI=1S/C6H6ClN3O/c1-8-6(11)4-2-3-5(7)10-9-4/h2-3H,1H3,(H,8,11)
• InChIKey: WLHDRODMZTWYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12165803
• PubChem SID: 164334501
• PubChem CID: 16733787

CALCULATED PROPERTIES

• Acid pKa: 13.500835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06019197
• LogD (pH = 7.4): 0.060191672
• Log P: 0.060191978
• Molar Refractivity: 43.2336 cm^3
• Polarizability: 15.297189 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.022

Product Information

• Purity: 95%