ethyl piperidine-3-carboxylate

• ChemBase ID: 70322
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1CC(CCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCCNC1
• InChI: InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3
• InChIKey: XIWBSOUNZWSFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl piperidine-3-carboxylate
• IUPAC Traditional name: ethyl piperidine-3-carboxylate
• Synonyms: 3-Piperidinecarboxylic acid ethyl ester; NSC 158451; Ethyl 3-piperidinecarboxylate; Ethyl nipecotate; Ethyl piperidine-3-carboxylate; Ethyl nipecotate; 3-(Ethoxycarbonyl)piperidine; Ethyl piperidine-3-carboxylate 98%; Ethyl nipecotate; L-Nipecotic acid ethyl ester; Ethyl (S)-(+)-piperidine-3-carboxylate; Ethyl L-nipecotate; Ethyl piperidine-3-carboxylate; Nipecotic acid ethyl ester; D-Nipecotic acid ethyl ester; Ethyl (R)-(-)-piperidine-3-carboxylate; Ethyl D-nipecotate; 哌啶-3-甲酸乙酯; 3-哌啶甲酸乙酯

Database IDs

• CAS Number: 5006-62-2; 25137-01-3; 37675-18-6
• EC Number: 225-681-3
• MDL Number: MFCD03093637; MFCD00792499; MFCD00005991
• Beilstein Number: 118388
• PubChem SID: 24851647; 162036045
• PubChem CID: 98969

CALCULATED PROPERTIES

• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.586615
• LogD (pH = 7.4): -1.3031387
• Log P: 0.53884166
• Molar Refractivity: 42.439 cm^3

PROPERTIES

Physical Property

• Boiling Point: 102-104 °C/7 mmHg(lit.); 102-104°C/7mm; 102-104°C/7mm
• Flash Point: 104°C(219°F); 195.8 °F; 76°C(169°F); 90°C; 90°C(195°F); 91 °C
• Density: 1.012; 1.012 g/mL at 25 °C(lit.); 1.043; 1.092
• Refractive Index: 1.46; 1.4600; 1.4700; n20/D 1.460(lit.)
• Optical Rotation: +1.5 (neat); -1.5 (neat)

Safety Information

• Storage Warning: IRRITANT; Irritant; Light, Air & Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38; 37/38-41
• Safety Statements: 23-26-37/39-60; 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H318-H335; H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C8H15NO2

DETAILS

Sigma Aldrich - 194360

Packaging
25, 100 g in glass bottle
Application
Reactant for synthesis of: Squalene synthase inhibitors1 4-aminomethyl-7,8-dihydroxycoumarines and their crown ether derivatives2 Spiroimidazolidinone NPC1L1 inhibitors3 Quorum sensing modulators4 Selective serotonin 5-HT6 receptor antagonists5 Oxazolidinone RNA-binding agents6