1-(4-amino-2-methoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 117186
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(c2c(cc(cc2)N)OC)C(=O)CCC1
• Canonical SMILES: COc1cc(N)ccc1N1CCCC1=O
• InChI: InChI=1S/C11H14N2O2/c1-15-10-7-8(12)4-5-9(10)13-6-2-3-11(13)14/h4-5,7H,2-3,6,12H2,1H3
• InChIKey: UYVSSZOWTACRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2-methoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-amino-2-methoxyphenyl)pyrrolidin-2-one
• Synonyms: 1-(4-Amino-2-methoxy-phenyl)-pyrrolidin-2-one; 1-(4-amino-2-methoxyphenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 69132-30-5
• MDL Number: MFCD08691133
• PubChem SID: 162101994
• PubChem CID: 13062329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30984765
• LogD (pH = 7.4): 0.3153573
• Log P: 0.315428
• Molar Refractivity: 58.0958 cm^3
• Polarizability: 21.826702 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Partition Coefficient: 0.765
• Hydrophobicity(logP): 0.99

Product Information

• Purity: 95%; 95+%