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

• ChemBase ID: 235086
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N1(C(=O)CC(C1)N)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)N1CC(CC1=O)N
• InChI: InChI=1S/C12H16N2O3/c1-16-10-4-9(5-11(6-10)17-2)14-7-8(13)3-12(14)15/h4-6,8H,3,7,13H2,1-2H3
• InChIKey: VANFXEKEMKUKTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one
• Synonyms: 4-amino-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD12425835
• PubChem SID: 164290996
• PubChem CID: 43521060

CALCULATED PROPERTIES

• Acid pKa: 19.038658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9601843
• LogD (pH = 7.4): -1.6937642
• Log P: -0.03919526
• Molar Refractivity: 62.7236 cm^3
• Polarizability: 24.737707 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.475

Product Information

• Purity: 95%