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

• ChemBase ID: 31908
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(c2cc(N)ccc2C)C(=O)CCC1
• Canonical SMILES: Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C11H14N2O/c1-8-4-5-9(12)7-10(8)13-6-2-3-11(13)14/h4-5,7H,2-3,6,12H2,1H3
• InChIKey: HSDUIRGOSMIAAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-2-methylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(5-amino-2-methylphenyl)pyrrolidin-2-one
• Synonyms: 1-(5-Amino-2-methyl-phenyl)-pyrrolidin-2-one; 1-(5-amino-2-methylphenyl)-2-pyrrolidinone

Database IDs

• CAS Number: 69131-44-8
• MDL Number: MFCD09045534
• PubChem SID: 160995215
• PubChem CID: 13062310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95499474
• LogD (pH = 7.4): 0.986109
• Log P: 0.98652065
• Molar Refractivity: 56.6738 cm^3
• Polarizability: 21.063522 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.107

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%