1-(5-amino-2-methoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 31963
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(c2cc(N)ccc2OC)C(=O)CCC1
• Canonical SMILES: COc1ccc(cc1N1CCCC1=O)N
• InChI: InChI=1S/C11H14N2O2/c1-15-10-5-4-8(12)7-9(10)13-6-2-3-11(13)14/h4-5,7H,2-3,6,12H2,1H3
• InChIKey: ATWAKSYWVZZWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-2-methoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(5-amino-2-methoxyphenyl)pyrrolidin-2-one
• Synonyms: 1-(5-Amino-2-methoxy-phenyl)-pyrrolidin-2-one; 1-(5-amino-2-methoxyphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD09732748
• PubChem SID: 160995270
• PubChem CID: 13062318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25731218
• LogD (pH = 7.4): 0.31464523
• Log P: 0.315428
• Molar Refractivity: 58.0958 cm^3
• Polarizability: 21.82653 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.765
• Hydrophobicity(logP): 0.965

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%