3,6-dichloropyridazine-4-carboxamide

• ChemBase ID: 272543
• Molecular Formular: C5H3Cl2N3O
• Molecular Mass: 192.00282
• Monoisotopic Mass: 190.96531709
• SMILES: c1(c(nnc(c1)Cl)Cl)C(=O)N
• Canonical SMILES: Clc1nnc(c(c1)C(=O)N)Cl
• InChI: InChI=1S/C5H3Cl2N3O/c6-3-1-2(5(8)11)4(7)10-9-3/h1H,(H2,8,11)
• InChIKey: NXVUUPORAZUSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloropyridazine-4-carboxamide
• IUPAC Traditional name: 3,6-dichloropyridazine-4-carboxamide
• Synonyms: 3,6-dichloropyridazine-4-carboxamide

Database IDs

• MDL Number: MFCD11646064
• PubChem SID: 164328453
• PubChem CID: 262049

CALCULATED PROPERTIES

• Acid pKa: 11.240506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27488813
• LogD (pH = 7.4): 0.27494338
• Log P: 0.27488744
• Molar Refractivity: 44.575 cm^3
• Polarizability: 15.547136 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -0.459

Product Information

• Purity: 95%