ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride

• ChemBase ID: 67905
• Molecular Formular: C15H20ClNO3
• Molecular Mass: 297.7772
• Monoisotopic Mass: 297.11317119
• SMILES: N1(CC(=O)C(CC1)C(=O)OCC)Cc1ccccc1.Cl
• Canonical SMILES: CCOC(=O)C1CCN(CC1=O)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H19NO3.ClH/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12;/h3-7,13H,2,8-11H2,1H3;1H
• InChIKey: UQOMEAWPKSISII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride
• Synonyms: Ethyl N-benzyl-3-piperidone-4-carboxylate hydrochloride; Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride; 1-Benzyl-4-(ethoxycarbonyl)-3-oxopiperidine hydrochloride, {[4-(Ethoxycarbonyl)-3-oxopiperidin-1-yl]methyl}benzene hydrochloride; Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride 98+%; 1-Benzyl-4-ethoxycarbonyl-3-piperidone hydrochloride; Ethyl 1-benzyl-3-oxo-4-piperidinecarboxylate hydrochloride; 1-苄基-4-乙氧基羰基-3-哌啶酮 盐酸盐; N-苄基-3-氧代哌啶-4-羧酸乙酯 盐酸盐

Database IDs

• CAS Number: 52763-21-0
• EC Number: 258-162-5
• MDL Number: MFCD00012792
• Beilstein Number: 3749159
• PubChem SID: 24848575; 162033640
• PubChem CID: 2723880

CALCULATED PROPERTIES

• Acid pKa: 10.185337
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0831096
• LogD (pH = 7.4): 2.1843677
• Log P: 2.1866353
• Molar Refractivity: 72.9411 cm^3
• Polarizability: 28.534418 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 °C (dec.)(lit.); 162(dec.)°C; 163 - 165°C
• Hydrophobicity(logP): 2.343

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C15H19NO3 · HCl

DETAILS

Sigma Aldrich - 143200

Application
Useful building block for the syntheses of receptor agonists and antagonists.1,2
Packaging
1, 5 g in glass bottle
25 g in poly bottle