ethyl piperidine-2-carboxylate hydrochloride

• ChemBase ID: 150463
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: CCOC(=O)C1CCCCN1.Cl
• Canonical SMILES: CCOC(=O)C1CCCCN1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-2-11-8(10)7-5-3-4-6-9-7;/h7,9H,2-6H2,1H3;1H
• InChIKey: KGAWPIXNSIYQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl piperidine-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl piperidine-2-carboxylate hydrochloride
• Synonyms: Ethyl 2-piperidinecarboxylate hydrochloride; Ethyl pipecolinate hydrochloride; Ethyl piperidine-2-carboxylate hydrochloride; 2-哌啶羧酸乙酯 盐酸盐; 2-哌啶甲酸乙酯 盐酸盐

Database IDs

• CAS Number: 77034-33-4
• MDL Number: MFCD00134518
• PubChem SID: 24863731; 162244624
• PubChem CID: 12436225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21326578
• LogD (pH = 7.4): 0.79555833
• Log P: 0.85012925
• Molar Refractivity: 42.183 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-213 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-36/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H15NO2 · HCl

DETAILS

Sigma Aldrich - 380253

Packaging
100 g in glass bottle
25 g in poly bottle
Application
Reactant for synthesis of: Small molecule inhibitors of Legionella MIP protein1 Antiinflammatory and analgesic molecules2 Anti-amnesic agents3