methyl piperidine-2-carboxylate

• ChemBase ID: 255970
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C(=O)(C1NCCCC1)OC
• Canonical SMILES: COC(=O)C1CCCCN1
• InChI: InChI=1S/C7H13NO2/c1-10-7(9)6-4-2-3-5-8-6/h6,8H,2-5H2,1H3
• InChIKey: CXQTTWVBUDFUNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl piperidine-2-carboxylate
• IUPAC Traditional name: methyl piperidine-2-carboxylate
• Synonyms: Methyl 2-piperidinecarboxylate; methyl piperidine-2-carboxylate

Database IDs

• CAS Number: 41994-45-0; 30727-18-5
• MDL Number: MFCD07364347
• PubChem SID: 164311880
• PubChem CID: 3463753

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: 205 - 207°C
• Hydrophobicity(logP): 0.824

Product Information

• Purity: 95%; 95+%