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

• ChemBase ID: 18086
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: N1(C(CCCC1)CCCl)C(=O)OCC
• Canonical SMILES: ClCCC1CCCCN1C(=O)OCC
• InChI: InChI=1S/C10H18ClNO2/c1-2-14-10(13)12-8-4-3-5-9(12)6-7-11/h9H,2-8H2,1H3
• InChIKey: LEYIPJCZAUNTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroethyl)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroethyl)piperidine-1-carboxylate
• Synonyms: 2-(2-Chloroethyl)piperidine-1-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD06637429
• PubChem SID: 160981393
• PubChem CID: 43835683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0277457
• LogD (pH = 7.4): 2.0277457
• Log P: 2.0277457
• Molar Refractivity: 56.6524 cm^3
• Polarizability: 22.185392 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false