1-(2-chloroacetyl)piperidine-2-carboxamide

• ChemBase ID: 251513
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: N1(C(C(=O)N)CCCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCCC1C(=O)N
• InChI: InChI=1S/C8H13ClN2O2/c9-5-7(12)11-4-2-1-3-6(11)8(10)13/h6H,1-5H2,(H2,10,13)
• InChIKey: IIKBHYWROBDIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-(2-chloroacetyl)piperidine-2-carboxamide
• Synonyms: 1-(chloroacetyl)piperidine-2-carboxamide

Database IDs

• MDL Number: MFCD07847876
• PubChem SID: 164307423
• PubChem CID: 16226882

CALCULATED PROPERTIES

• Polarizability: 19.095142 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.182365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31222928
• LogD (pH = 7.4): -0.31222928
• Log P: -0.31222928
• Molar Refractivity: 48.8066 cm^3

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.054

Product Information

• Purity: 95%