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

• ChemBase ID: 796764
• Molecular Formular: C8H14ClNO3
• Molecular Mass: 207.65466
• Monoisotopic Mass: 207.06622099
• SMILES: Cl.C1(=O)CCN(CC1C(=O)OC)C
• Canonical SMILES: COC(=O)C1CN(C)CCC1=O.Cl
• InChI: InChI=1S/C8H13NO3.ClH/c1-9-4-3-7(10)6(5-9)8(11)12-2;/h6H,3-5H2,1-2H3;1H
• InChIKey: XZHNOMMEHHXDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-4-oxopiperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-methyl-4-oxopiperidine-3-carboxylate hydrochloride
• Synonyms: Methyl 1-Methyl-4-oxopiperidine-3-carboxylate hydrochloride

Database IDs

• CAS Number: 13049-77-9

CALCULATED PROPERTIES

• Acid pKa: 10.919825
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.70999897
• LogD (pH = 7.4): 0.02677328
• Log P: 0.053705726
• Molar Refractivity: 43.5243 cm^3
• Polarizability: 17.146952 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%