methyl 4-methylpiperidine-4-carboxylate hydrochloride

• ChemBase ID: 55829
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C1CNCCC1(C)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1(C)CCNCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-8(7(10)11-2)3-5-9-6-4-8;/h9H,3-6H2,1-2H3;1H
• InChIKey: JWOIOCYCJNBEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methylpiperidine-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-methylpiperidine-4-carboxylate hydrochloride
• Synonyms: Methyl 4-methylpiperidine-4-carboxylate hydrochloride

Database IDs

• CAS Number: 949081-43-0
• MDL Number: MFCD11045796
• PubChem SID: 162060592
• PubChem CID: 56773794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6075711
• LogD (pH = 7.4): -1.61419
• Log P: 0.5821405
• Molar Refractivity: 42.3454 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false