1-(3-amino-2-methylphenyl)pyrrolidin-2-one

• ChemBase ID: 260768
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(c2c(c(N)ccc2)C)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1C)N
• InChI: InChI=1S/C11H14N2O/c1-8-9(12)4-2-5-10(8)13-7-3-6-11(13)14/h2,4-5H,3,6-7,12H2,1H3
• InChIKey: ZIAORLULYDTYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-2-methylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-amino-2-methylphenyl)pyrrolidin-2-one
• Synonyms: 1-(3-amino-2-methylphenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 69131-43-7
• MDL Number: MFCD09044451
• PubChem SID: 164316678
• PubChem CID: 13062309

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9765298
• LogD (pH = 7.4): 0.9863934
• Log P: 0.98652065
• Molar Refractivity: 56.6738 cm^3
• Polarizability: 21.064375 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.924

Product Information

• Purity: 95%; 95+%