6-chloro-N-ethylpyridazine-3-carboxamide

• ChemBase ID: 236988
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: c1(nnc(cc1)Cl)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(nn1)Cl
• InChI: InChI=1S/C7H8ClN3O/c1-2-9-7(12)5-3-4-6(8)11-10-5/h3-4H,2H2,1H3,(H,9,12)
• InChIKey: ZDSUIAKOLYRNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12165805
• PubChem SID: 164292898
• PubChem CID: 60859181

CALCULATED PROPERTIES

• Acid pKa: 13.61035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41699994
• LogD (pH = 7.4): 0.4169997
• Log P: 0.41699994
• Molar Refractivity: 47.9822 cm^3
• Polarizability: 17.114588 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.551

Product Information

• Purity: 95%