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

• ChemBase ID: 116418
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(C(=O)CC(C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)N
• InChI: InChI=1S/C11H14N2O2/c1-15-10-4-2-9(3-5-10)13-7-8(12)6-11(13)14/h2-5,8H,6-7,12H2,1H3
• InChIKey: RBYDZOXISZMHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1011357-93-9
• MDL Number: MFCD11048460; MFCD09743240
• PubChem SID: 162101552
• PubChem CID: 20110071

CALCULATED PROPERTIES

• Acid pKa: 19.054207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8025131
• LogD (pH = 7.4): -1.5360937
• Log P: 0.118476
• Molar Refractivity: 56.2604 cm^3
• Polarizability: 22.205406 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.259

Product Information

• Purity: 95+%
• Salt Data: HCl