ethyl 1-methylpiperidine-4-carboxylate

• ChemBase ID: 69504
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CCC(CC1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C
• InChI: InChI=1S/C9H17NO2/c1-3-12-9(11)8-4-6-10(2)7-5-8/h8H,3-7H2,1-2H3
• InChIKey: JWXOOQCMGJBSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methylpiperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-methylpiperidine-4-carboxylate
• Synonyms: Ethyl N-methylisonipecotate; 1-Methylpiperidine-4-carboxylic acid ethyl ester; Ethyl 1-methylpiperidine-4-carboxylate; Ethyl 1-methylpiperidine-4-carboxylate; N-Methyl ethyl isonipecotate; 1-甲基哌啶-4-羧酸乙酯; 1-甲基-哌啶-4-甲酸乙基酯; 1-甲基-4-哌啶甲酸乙酯

Database IDs

• CAS Number: 24252-37-7
• MDL Number: MFCD00130015
• PubChem SID: 162035230
• PubChem CID: 11062856

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.940124
• LogD (pH = 7.4): -0.16771603
• Log P: 0.76598215
• Molar Refractivity: 47.8877 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C
• Density: 0.963 g/mL at 25 °C
• Refractive Index: n20/D 1.450

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38-41
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C9H17NO2

DETAILS

Sigma Aldrich - 724165

Packaging
1 g in glass bottle
Application
Reactant for synthesis of:
• Piperidine derivatives as inhibitors of S. aureus and E. coli enoyl-ACP reductase1
• GABAA receptor agonists2
• Water-soluble DNA-binding subunits for analogues of cytotoxic antibiotic CC-1065 and their prodrugs3
• Tricyclic pharmaceuticals4
• 5-HT3 antagonists5