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

• ChemBase ID: 66670
• Molecular Formular: C15H20ClNO3
• Molecular Mass: 297.7772
• Monoisotopic Mass: 297.11317119
• SMILES: N1(CC(C(=O)CC1)C(=O)OCC)Cc1ccccc1.Cl
• Canonical SMILES: CCOC(=O)C1CN(CCC1=O)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H19NO3.ClH/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12;/h3-7,13H,2,8-11H2,1H3;1H
• InChIKey: YPFMNHZRNXPYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
• Synonyms: 1-Benzyl-3-carbethoxy-4-piperidone hydrochloride; 1-Benzyl-3-(ethoxycarbonyl)-4-oxopiperidine hydrochloride; Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride 96%; Ethyl 1-benzyl-4-oxo-3-piperidinecarboxylate hydrochloride; 1-Benzyl-3-carboethoxy-4-piperidone hydrochloride; Ethyl 1-benzyl-4-oxo-3-piperidinecarboxylate hydrochloride; 1-Benzyl-3-carboethoxy-4-piperidone hydrochloride hydrate; Ethyl 1-benzyl-4-piperidone-3-carboxylate hydrochloride hydrate; 1-Benzyl-3-ethoxycarbonyl-4-piperidone hydrochloride hydrate; ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride; 1-苄基-3-乙氧羰基-4-哌啶酮 盐酸盐; 1-苄基-3-乙氧基羰基-4-吡啶酮盐酸盐

Database IDs

• CAS Number: 1454-53-1
• EC Number: 215-929-9
• MDL Number: MFCD00012800
• Beilstein Number: 3918980
• PubChem SID: 24873006; 162032407
• PubChem CID: 102623

CALCULATED PROPERTIES

• Acid pKa: 10.665634
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3897991
• LogD (pH = 7.4): 2.109884
• Log P: 2.1349869
• Molar Refractivity: 72.8855 cm^3
• Polarizability: 28.53442 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 °C (dec.)(lit.); 175(dec.)°C; 180 - 182°C; ca 170°C dec.
• Hydrophobicity(logP): 2.375

Safety Information

• Storage Warning: IRRITANT; Irritant/Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 97%, ca 10% water
• Grade: technical grade
• Empirical Formula (Hill Notation): C15H19NO3 · HCl

DETAILS

Sigma Aldrich - 495972

Packaging
25 g in poly bottle