ethyl 1-(2-chloroacetyl)piperidine-2-carboxylate

• ChemBase ID: 251487
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: N1(C(C(=O)OCC)CCCC1)C(=O)CCl
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CCl
• InChI: InChI=1S/C10H16ClNO3/c1-2-15-10(14)8-5-3-4-6-12(8)9(13)7-11/h8H,2-7H2,1H3
• InChIKey: LVJSWQWZFDHDMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1008946-66-4
• MDL Number: MFCD01480671
• PubChem SID: 164307397
• PubChem CID: 16226877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99741536
• LogD (pH = 7.4): 0.99741536
• Log P: 0.99741536
• Molar Refractivity: 56.5021 cm^3
• Polarizability: 22.323002 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 200°C
• Hydrophobicity(logP): 1.598

Product Information

• Purity: 95%