1-(2-chloroacetyl)piperidine-4-carboxamide

• ChemBase ID: 12974
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: C1C(CCN(C1)C(=O)CCl)C(=O)N
• Canonical SMILES: ClCC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C8H13ClN2O2/c9-5-7(12)11-3-1-6(2-4-11)8(10)13/h6H,1-5H2,(H2,10,13)
• InChIKey: OFKMNEOSQMJCJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-chloroacetyl)piperidine-4-carboxamide
• Synonyms: 1-(2-Chloro-acetyl)-piperidine-4-carboxylic acid amide; 1-(Chloroacetyl)piperidine-4-carboxamide

Database IDs

• CAS Number: 375359-83-4
• MDL Number: MFCD02237589
• PubChem SID: 160976281
• PubChem CID: 715807

CALCULATED PROPERTIES

• Acid pKa: 15.443092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7794247
• LogD (pH = 7.4): -0.77942437
• Log P: -0.77942437
• Molar Refractivity: 49.2166 cm^3
• Polarizability: 19.095142 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): -1.843

Safety Information

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

Product Information

• Purity: 95%