4-(hydroxymethyl)-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase ID: 143964
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: COCCN1CC(CC1=O)CO
• Canonical SMILES: COCCN1CC(CC1=O)CO
• InChI: InChI=1S/C8H15NO3/c1-12-3-2-9-5-7(6-10)4-8(9)11/h7,10H,2-6H2,1H3
• InChIKey: KYIDEFFZCCGIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(hydroxymethyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• Synonyms: 4-(Hydroxymethyl)-1-(2-methoxyethyl)pyrrolidin-2-one; 4-(hydroxymethyl)-1-(2-methoxyethyl)pyrrolidin-2-one

Database IDs

• CAS Number: 915922-31-5
• MDL Number: MFCD08059983
• PubChem SID: 162238181
• PubChem CID: 24275517

CALCULATED PROPERTIES

• Acid pKa: 15.411817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4330579
• LogD (pH = 7.4): -1.4330578
• Log P: -1.4330578
• Molar Refractivity: 44.4996 cm^3
• Polarizability: 17.315302 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H15NO3

DETAILS

Sigma Aldrich - CBR00259

Other Notes
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Legal Information
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