ethyl 2-oxopiperidine-3-carboxylate

• ChemBase ID: 58967
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1(C(=O)NCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCCNC1=O
• InChI: InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: DUMNOWYWTAYLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxopiperidine-3-carboxylate
• IUPAC Traditional name: ethyl 2-oxopiperidine-3-carboxylate
• Synonyms: Ethyl 2-oxopiperidine-3-carboxylate; 3-Carbethoxy-2-piperidone; 3-Ethoxycarbonyl-2-piperidone; Ethyl 2-piperidone-3-carboxylate; Ethyl 2-oxo-3-piperidinecarboxylate; 3-Carbethoxy-2-piperidone; 2-哌啶酮-3-甲酸乙酯; 3-乙氧甲酰基-2-哌啶酮; 3-羧酸乙酯基-2-哌啶酮; 2-氧-3-哌啶羧酸乙酯

Database IDs

• CAS Number: 3731-16-6
• EC Number: 223-086-3
• MDL Number: MFCD00006038
• Beilstein Number: 6212
• PubChem SID: 24845341; 162063730; 24892791
• PubChem CID: 97773

CALCULATED PROPERTIES

• Acid pKa: 8.117974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1013091
• LogD (pH = 7.4): 0.02740005
• Log P: 0.10234025
• Molar Refractivity: 42.6683 cm^3
• Polarizability: 16.777683 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C; 80-82 °C; 80-82 °C(lit.)
• Hydrophobicity(logP): 0.257

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C8H13NO3

DETAILS

Sigma Aldrich - C5505

Packaging
5, 25 g in glass bottle