hydrogen methyl 4-oxopiperidine-3-carboxylate chloride

• ChemBase ID: 286772
• Molecular Formular: C7H11ClNO3-
• Molecular Mass: 192.62014
• Monoisotopic Mass: 192.0427459
• SMILES: COC(=O)C1C(=O)CCNC1.[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/p-1
• InChIKey: NMAACQILAGCQPR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen methyl 4-oxopiperidine-3-carboxylate chloride
• IUPAC Traditional name: hydrogen methyl 4-oxopiperidine-3-carboxylate chloride
• Synonyms: Methyl 4-oxo-3-piperidinecarboxylate hydrochloride

Database IDs

• CAS Number: 71486-53-8
• MDL Number: MFCD00012769
• PubChem SID: 180672303
• PubChem CID: 73994917

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

Product Information

• Purity: 95+%