ethyl 1-benzylpiperidine-4-carboxylate

• ChemBase ID: 91296
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(CCC(CC1)C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H21NO2/c1-2-18-15(17)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
• InChIKey: ASQCOPJFYLJCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzylpiperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-benzylpiperidine-4-carboxylate
• Synonyms: Ethyl 1-benzylisonipecotate; Ethyl 1-benzylpiperidine-4-carboxylate 96%; ethyl 1-benzylpiperidine-4-carboxylate; Ethyl N-benzyl-4-piperidinecarboxylate; Ethyl 1-benzylpiperidine-4-carboxylate; 1-(Phenylmethyl)-4-piperidinecarboxylic Acid Ethyl Ester; 1-(Phenylmethyl)piperidine-4-carboxylic Acid Ethyl Ester; Ethyl 1-Benzylpiperidine-4-carboxylate; N-Benzyl-4-carboethoxypiperidine; 1-Benzylpiperidine-4-carboxylic acid ethyl ester; 1-苄基哌啶-4-羧酸乙酯

Database IDs

• CAS Number: 24228-40-8
• EC Number: 246-094-9
• MDL Number: MFCD00040748
• PubChem SID: 162078000
• PubChem CID: 90423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.26290363
• LogD (pH = 7.4): 1.5061816
• Log P: 2.4904552
• Molar Refractivity: 72.5003 cm^3
• Polarizability: 28.46544 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Colourless Oil
• Boiling Point: 122°C/0.5mm
• Flash Point: >110 °C; >230 °F
• Density: 1.037 g/mL at 25 °C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Purity: 97%; 97+%; 98%
• Empirical Formula (Hill Notation): C15H21NO2

DETAILS

Sigma Aldrich - 741191

Packaging
1, 5 g in glass bottle