6-chloro-N-(2-hydroxyethyl)pyridazine-3-carboxamide

• ChemBase ID: 279195
• Molecular Formular: C7H8ClN3O2
• Molecular Mass: 201.61032
• Monoisotopic Mass: 201.03050419
• SMILES: c1(nnc(cc1)Cl)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(nn1)Cl
• InChI: InChI=1S/C7H8ClN3O2/c8-6-2-1-5(10-11-6)7(13)9-3-4-12/h1-2,12H,3-4H2,(H,9,13)
• InChIKey: VGOQNMMCSBLOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2-hydroxyethyl)pyridazine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-(2-hydroxyethyl)pyridazine-3-carboxamide
• Synonyms: 6-chloro-N-(2-hydroxyethyl)pyridazine-3-carboxamide

Database IDs

• MDL Number: MFCD12826055
• PubChem SID: 164335105
• PubChem CID: 54390932

CALCULATED PROPERTIES

• Acid pKa: 13.570789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.62991005
• LogD (pH = 7.4): -0.6299103
• Log P: -0.62991005
• Molar Refractivity: 49.5259 cm^3
• Polarizability: 17.806917 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.539

Product Information

• Purity: 95%