ethyl piperidine-2-carboxylate

• ChemBase ID: 70242
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1(CCCCN1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCCCN1
• InChI: InChI=1S/C8H15NO2/c1-2-11-8(10)7-5-3-4-6-9-7/h7,9H,2-6H2,1H3
• InChIKey: SZIKRGHFZTYTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl piperidine-2-carboxylate
• IUPAC Traditional name: ethyl piperidine-2-carboxylate
• Synonyms: Ethyl piperidine-2-carboxylate; 2-(Ethoxycarbonyl)piperidine; DL-Pipecolic acid ethyl ester; NSC 49360; Ethyl 2-piperidinecarboxylate; Ethyl pipecolinate; Ethyl pipecolinate; Ethyl pipecolinate; Ethyl piperidine-2-carboxylate; 哌啶-2-甲酸乙酯; 2-哌啶羧酸乙酯; 2-哌啶甲酸乙酯

Database IDs

• CAS Number: 15862-72-3
• EC Number: 239-990-6
• MDL Number: MFCD00005980
• Beilstein Number: 81694
• PubChem SID: 24851881; 162035965
• PubChem CID: 27517

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: 148 - 150°C
• Boiling Point: 216-217 °C(lit.); 216-217°C; 216-217°C
• Flash Point: 114.8 °F; 46 °C; 46°C; 46°C(114°F)
• Density: 1.006; 1.006 g/mL at 25 °C(lit.)
• Refractive Index: 1.456; 1.4560; n20/D 1.456(lit.)
• Hydrophobicity(logP): 1.353

Safety Information

• Storage Warning: Flammable/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 98%; 98+%
• Empirical Formula (Hill Notation): C8H15NO2

DETAILS

Sigma Aldrich - 198803

Packaging
5, 25 g in glass bottle
Application
Reactant for: Combinatorial chemistry with hydrazones1 Swift hydroamination2 Synthesis of HCV NS5B polymerase inhibitors3 Preparation of selective androgen receptor modulators4 Decarbonylative arylation at sp3 carbon centers5 Synthesis of quinoline derivatives as selective a2C-adrenoceptor antagonists6