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

• ChemBase ID: 70052
• Molecular Formular: C14H18ClNO3
• Molecular Mass: 283.75062
• Monoisotopic Mass: 283.09752112
• SMILES: N1(CC(C(=O)CC1)C(=O)OC)Cc1ccccc1.Cl
• Canonical SMILES: COC(=O)C1CN(CCC1=O)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H17NO3.ClH/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11;/h2-6,12H,7-10H2,1H3;1H
• InChIKey: BRADBAOVPACOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
• Synonyms: 1-Benzyl-3-methoxycarbonyl-4-piperidone hydrochloride; 1-Benzyl-4-oxopiperidine-3-carboxylic acid methyl ester hydrochloride; Methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride; 1-Benzyl-3-carbomethoxy-4-piperidone hydrochloride; Methyl 1-benzyl-4-oxo-3-piperidinecarboxylate hydrochloride; Methyl 1-benzyl-4-oxo-3-piperidinecarboxylate hydrochloride; methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride; 甲基-1-苄基-4-氧代哌啶-3-甲酸甲酯盐酸盐; 1-苄基-3-甲氧羰基-4-哌啶酮 盐酸盐; 1-苄基-4-氧-3-哌啶羧酸甲酯 盐酸盐

Database IDs

• CAS Number: 3939-01-3
• EC Number: 223-522-2
• MDL Number: MFCD00012799
• PubChem SID: 24853605; 162035777
• PubChem CID: 107479

CALCULATED PROPERTIES

• Acid pKa: 11.005441
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95834565
• LogD (pH = 7.4): 1.7480068
• Log P: 1.7781788
• Molar Refractivity: 68.1369 cm^3
• Polarizability: 26.694532 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 °C (dec.)(lit.); ca 185°C dec.

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C14H17NO3 · HCl

DETAILS

Sigma Aldrich - 227005

Packaging
5, 25, 100 g in glass bottle