ethyl 3-oxopiperidine-2-carboxylate hydrochloride

• ChemBase ID: 63987
• Molecular Formular: C8H14ClNO3
• Molecular Mass: 207.65466
• Monoisotopic Mass: 207.06622099
• SMILES: Cl.N1CCCC(=O)C1C(=O)OCC
• Canonical SMILES: CCOC(=O)C1NCCCC1=O.Cl
• InChI: InChI=1S/C8H13NO3.ClH/c1-2-12-8(11)7-6(10)4-3-5-9-7;/h7,9H,2-5H2,1H3;1H
• InChIKey: WYBDJYOEPAJNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxopiperidine-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-oxopiperidine-2-carboxylate hydrochloride
• Synonyms: Ethyl 3-oxopiperidine-2-carboxylate hydrochloride; 3-Oxo-piperidine-2-carboxylic acid ethyl ester hydrochloride

Database IDs

• CAS Number: 1253789-62-6
• MDL Number: MFCD09261401
• PubChem SID: 162029726
• PubChem CID: 49760003

CALCULATED PROPERTIES

• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.897544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33523136
• LogD (pH = 7.4): 0.33729142
• Log P: 0.33875337
• Molar Refractivity: 42.7222 cm^3
• Polarizability: 17.146952 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%