methyl 2-oxopyrrolidine-3-carboxylate hydrochloride

• ChemBase ID: 51915
• Molecular Formular: C6H10ClNO3
• Molecular Mass: 179.6015
• Monoisotopic Mass: 179.03492087
• SMILES: C1(C(=O)NCC1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1CCNC1=O.Cl
• InChI: InChI=1S/C6H9NO3.ClH/c1-10-6(9)4-2-3-7-5(4)8;/h4H,2-3H2,1H3,(H,7,8);1H
• InChIKey: GKFIQZRZCIAUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxopyrrolidine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-oxopyrrolidine-3-carboxylate hydrochloride
• Synonyms: Methyl 2-oxopyrrolidine-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD16890153
• PubChem SID: 162056678
• PubChem CID: 49757486

CALCULATED PROPERTIES

• Acid pKa: 8.43666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46620122
• LogD (pH = 7.4): -0.50357044
• Log P: -0.69903636
• Molar Refractivity: 33.3187 cm^3
• Polarizability: 13.1389475 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%