6-chloro-N-(oxan-4-yl)pyridazine-3-carboxamide

• ChemBase ID: 237732
• Molecular Formular: C10H12ClN3O2
• Molecular Mass: 241.67418
• Monoisotopic Mass: 241.06180432
• SMILES: C(=O)(c1nnc(cc1)Cl)NC1CCOCC1
• Canonical SMILES: O=C(c1ccc(nn1)Cl)NC1CCOCC1
• InChI: InChI=1S/C10H12ClN3O2/c11-9-2-1-8(13-14-9)10(15)12-7-3-5-16-6-4-7/h1-2,7H,3-6H2,(H,12,15)
• InChIKey: PUFYZQMAIRMYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(oxan-4-yl)pyridazine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-(oxan-4-yl)pyridazine-3-carboxamide
• Synonyms: 6-chloro-N-(oxan-4-yl)pyridazine-3-carboxamide

Database IDs

• MDL Number: MFCD12165886
• PubChem SID: 164293642
• PubChem CID: 60858880

CALCULATED PROPERTIES

• Acid pKa: 13.712119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.021378065
• LogD (pH = 7.4): 0.021377886
• Log P: 0.021378072
• Molar Refractivity: 61.7091 cm^3
• Polarizability: 22.622892 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): -0.346

Product Information

• Purity: 95%