methyl 4-oxopiperidine-3-carboxylate hydrochloride

• ChemBase ID: 69937
• Molecular Formular: C7H12ClNO3
• Molecular Mass: 193.62808
• Monoisotopic Mass: 193.05057093
• SMILES: N1CC(C(=O)CC1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1CNCCC1=O.Cl
• InChI: InChI=1S/C7H11NO3.ClH/c1-11-7(10)5-4-8-3-2-6(5)9;/h5,8H,2-4H2,1H3;1H
• InChIKey: NMAACQILAGCQPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxopiperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-oxopiperidine-3-carboxylate hydrochloride
• Synonyms: 3-Methoxycarbonyl-4-piperidone hydrochloride; Methyl 4-oxo-3-piperidinecarboxylate hydrochloride; 4-Oxopiperidine-3-carboxylic acid methyl ester hydrochloride; Methyl 4-oxopiperidine-3-carboxylate hydrochloride; 3-(Methoxycarbonyl)piperidin-4-one hydrochloride; Methyl 4-oxopiperidine-3-carboxylate hydrochloride; Methyl 4-oxo-3-piperidinecarboxylate hydrochloride; 4-氧代-3-哌啶羧酸甲酯 盐酸盐; 3-甲氧羰基-4-哌啶酮 盐酸盐; 4-氧代哌啶-3-羰酸甲酯 盐酸盐

Database IDs

• CAS Number: 71486-53-8
• EC Number: 275-526-9
• MDL Number: MFCD00012769
• Beilstein Number: 4273241
• PubChem SID: 24851490; 24883656; 162035662
• PubChem CID: 2724028

CALCULATED PROPERTIES

• Acid pKa: 10.545738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6759211
• LogD (pH = 7.4): -0.3249138
• Log P: -0.32934222
• Molar Refractivity: 38.2296 cm^3
• Polarizability: 15.320761 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~175 °C (dec.)(lit.); ca 175°C dec.

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant
• 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: ≥97.0% (AT); 95%; 95+%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C7H11NO3 · HCl

DETAILS

Sigma Aldrich - 191515

Packaging
1, 5 g in glass bottle
25, 100 g in poly bottle