pyrrolidin-3-one hydrochloride

• ChemBase ID: 63252
• Molecular Formular: C4H8ClNO
• Molecular Mass: 121.56542
• Monoisotopic Mass: 121.02944156
• SMILES: Cl.C1(=O)CCNC1
• Canonical SMILES: O=C1CNCC1.Cl
• InChI: InChI=1S/C4H7NO.ClH/c6-4-1-2-5-3-4;/h5H,1-3H2;1H
• InChIKey: DPSTYIOIVSHZRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-one hydrochloride
• IUPAC Traditional name: pyrrolidin-3-one hydrochloride
• Synonyms: 3-Pyrrolidinone hydrochloride; Pyrrolidin-3-one hydrochloride

Database IDs

• CAS Number: 3760-52-9
• MDL Number: MFCD02183811
• PubChem SID: 162028991
• PubChem CID: 19106857

CALCULATED PROPERTIES

• Acid pKa: 17.080202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7609324
• LogD (pH = 7.4): -1.0402718
• Log P: -0.44692788
• Molar Refractivity: 22.4694 cm^3
• Polarizability: 8.974372 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Dark Brown Solid
• Melting Point: >136°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; 98%

DETAILS

Toronto Research Chemicals - P998410

Used in the synthesis of carbapenem derivatives as antibacterial agents.

REFERENCES

• Leanza, W., et al.: J. Med. Chem., 22, 1435 (1979)
• Sunagawa, M., et al.: J. Antibiot., 43, 519 (1979)
• Jin, C., et al.: Toxicology, 138, 59 (1999,