methyl piperidine-2-carboxylate hydrochloride

• ChemBase ID: 55527
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C(=O)(C1NCCCC1)OC.Cl
• Canonical SMILES: COC(=O)C1CCCCN1.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-10-7(9)6-4-2-3-5-8-6;/h6,8H,2-5H2,1H3;1H
• InChIKey: APCHKWZTSCBBJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl piperidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl piperidine-2-carboxylate hydrochloride
• Synonyms: Methyl piperidine-2-carboxylate hydrochloride; Methyl 2-piperidinecarboxylate hydrochloride; Methyl pipecolinate hydrochloride; 哌啶甲酸甲酯 盐酸盐

Database IDs

• CAS Number: 32559-18-5
• MDL Number: MFCD00192316
• PubChem SID: 162060290; 24864365
• PubChem CID: 13246231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5704855
• LogD (pH = 7.4): 0.4386968
• Log P: 0.4933213
• Molar Refractivity: 37.4344 cm^3
• Polarizability: 15.197755 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C; 205 °C (dec.)(lit.)
• Hydrophobicity(logP): 0.824

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C7H13NO2 · HCl

DETAILS

Sigma Aldrich - 391204

Packaging
5, 25 g in glass bottle
Application
Reactant for synthesis of: A pipecolic linker1 Antiviral agents2 Aurora and epidermal growth factor receptor kinase inhibitor3 Pyrrolidine derivatives via reduction of substituted pyrroles4 Reactant for: Petasis reactions5 Decarbonylative radical cyclization of alpha-amino selenoesters upon electrophilic alkenes6