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

• ChemBase ID: 253037
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(c2c(cc(cc2)N)C)C(=O)CCC1
• Canonical SMILES: Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C11H14N2O/c1-8-7-9(12)4-5-10(8)13-6-2-3-11(13)14/h4-5,7H,2-3,6,12H2,1H3
• InChIKey: QILAIGZHEOJTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13691-29-7
• MDL Number: MFCD08691309
• PubChem SID: 164308947
• PubChem CID: 249324

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9662426
• LogD (pH = 7.4): 0.98625934
• Log P: 0.98652065
• Molar Refractivity: 56.6738 cm^3
• Polarizability: 21.063257 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.974

Product Information

• Purity: 95%