1-(butan-2-yl)pyrrolidin-2-one; methane

• ChemBase ID: 176847
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: C1CN(C(=O)C1)C(CC)C.C
• Canonical SMILES: CCC(N1CCCC1=O)C.C
• InChI: InChI=1S/C8H15NO.CH4/c1-3-7(2)9-6-4-5-8(9)10;/h7H,3-6H2,1-2H3;1H4
• InChIKey: VOZOPJRUTMUQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)pyrrolidin-2-one; methane
• IUPAC Traditional name: 1-(sec-butyl)pyrrolidin-2-one; methane
• Synonyms: 1-Ethenyl-2-pyrrolidinone Homopolymer compd. with Iodine; Iodine-poly(vinylpyrrolidone) complex; Betadine; Betaisodona; Betaseptic; Braunol; Braunosan H Disadine DP; Povidone-iodine

Database IDs

• CAS Number: 25655-41-8
• PubChem SID: 164232757
• PubChem CID: 71751730

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9399715
• LogD (pH = 7.4): 0.93997216
• Log P: 0.93997216
• Molar Refractivity: 40.846 cm^3
• Polarizability: 15.942945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Red Solid
• Melting Point: >200°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P698900

Topical anti-infective

REFERENCES

• Kim, S., et al.: Food Sci., Biotechnol., 17, 971 (2008)
• Mary, G., et al.: Chem. Pharm. Bull., 56, 888 (2008)
• Noda, Y., et al.: Int. J. Pharm., 372, 85 (2008)