3-amino-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 286174
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N1(C(=O)C(CC1)N)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)N1CCC(C1=O)N
• InChI: InChI=1S/C12H16N2O3/c1-16-9-5-8(6-10(7-9)17-2)14-4-3-11(13)12(14)15/h5-7,11H,3-4,13H2,1-2H3
• InChIKey: DXXWKMVVFMZFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one
• Synonyms: 3-amino-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD16202973
• PubChem SID: 180671705
• PubChem CID: 61548767

CALCULATED PROPERTIES

• Acid pKa: 17.755417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6215746
• LogD (pH = 7.4): -0.95399284
• Log P: -0.06405904
• Molar Refractivity: 62.9647 cm^3
• Polarizability: 24.737627 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.064

Product Information

• Purity: 95%