1-(6-chloropyridazin-3-yl)piperidine-4-carboxamide

• ChemBase ID: 39978
• Molecular Formular: C10H13ClN4O
• Molecular Mass: 240.68942
• Monoisotopic Mass: 240.07778874
• SMILES: N1(c2nnc(cc2)Cl)CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C10H13ClN4O/c11-8-1-2-9(14-13-8)15-5-3-7(4-6-15)10(12)16/h1-2,7H,3-6H2,(H2,12,16)
• InChIKey: BTUDQZJQBUPWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(6-chloropyridazin-3-yl)piperidine-4-carboxamide
• Synonyms: 1-(6-Chloro-3-pyridazinyl)-4-piperidinecarboxamide; 1-(6-Chloropyridazin-3-yl)piperidine-4-carboxamide; 1-(6-Chloro-3-pyridazinyl)piperidine-4-carboxamide; 1-(6-氯-3-哒嗪基)哌啶-4-甲酰胺

Database IDs

• CAS Number: 303149-97-5
• MDL Number: MFCD00180782
• PubChem SID: 161003285
• PubChem CID: 6409755

CALCULATED PROPERTIES

• Acid pKa: 14.840873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5685036
• LogD (pH = 7.4): 0.5686923
• Log P: 0.5686947
• Molar Refractivity: 64.5767 cm^3
• Polarizability: 23.225435 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218 °C; 216-218°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: >95%