1-benzyl-4-(ethoxycarbonyl)-3-oxopiperidin-1-ium chloride

• ChemBase ID: 302052
• Molecular Formular: C15H20ClNO3
• Molecular Mass: 297.7772
• Monoisotopic Mass: 297.11317119
• SMILES: CCOC(=O)C1CC[NH+](CC1=O)Cc1ccccc1.[Cl-]
• Canonical SMILES: CCOC(=O)C1CC[NH+](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: 1-benzyl-4-(ethoxycarbonyl)-3-oxopiperidin-1-ium chloride
• IUPAC Traditional name: 1-benzyl-4-(ethoxycarbonyl)-3-oxopiperidin-1-ium chloride
• Synonyms: 1-Benzyl-4-carboethoxy-3-piperidone hydrochloride; Ethyl 1-benzyl-3-piperidone-4-carboxylate hydrochloride; 1-Benzyl-4-ethoxycarbonyl-3-piperidone hydrochloride; 1-苄基-4-乙氧基羰基-3-哌啶酮盐酸盐

Database IDs

• CAS Number: 52763-21-0
• EC Number: 258-162-5
• MDL Number: MFCD00012792
• Beilstein Number: 3749159

CALCULATED PROPERTIES

• Acid pKa: 9.195676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3162131
• LogD (pH = 7.4): 2.4113684
• Log P: 2.1866353
• Molar Refractivity: 83.958 cm^3
• Polarizability: 28.467413 Å^3
• Polar Surface Area: 47.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 158°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: tech. 90%