ethyl 4-oxopiperidine-3-carboxylate hydrochloride

• ChemBase ID: 70058
• Molecular Formular: C8H14ClNO3
• Molecular Mass: 207.65466
• Monoisotopic Mass: 207.06622099
• SMILES: N1CC(C(=O)CC1)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C1CNCCC1=O.Cl
• InChI: InChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-5-9-4-3-7(6)10;/h6,9H,2-5H2,1H3;1H
• InChIKey: RTYXWLMQWSFXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxopiperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 4-oxopiperidine-3-carboxylate hydrochloride
• Synonyms: 3-CARBETHOXY-4-PIPERIDONE HYDROCHLORIDE; 3-Carboethoxy-4-piperidone hydrochloride; Ethyl 4-oxo-piperidine-3-carboxylate hydrochloride; Ethyl 4-piperidone-3-carboxylate hydrochloride; 4-Oxo-piperidine-3-carboxylic acid ethyl ester hydrochloride; Ethyl 4-piperidone-3-carboxylate hydrochloride; 4-哌啶酮-3-甲酸乙酯.盐酸盐

Database IDs

• CAS Number: 4644-61-5
• EC Number: 225-073-8
• MDL Number: MFCD00043267
• Beilstein Number: 3711279
• PubChem SID: 162035783
• PubChem CID: 107315

CALCULATED PROPERTIES

• Acid pKa: 10.121007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5515625
• LogD (pH = 7.4): -0.15500037
• Log P: 0.027465742
• Molar Refractivity: 42.9782 cm^3
• Polarizability: 17.146952 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 172°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%; 97%

DETAILS

MP Biomedicals - 05209797

MP Biomedicals Rare Chemical collection