1-(2-aminophenyl)pyrrolidin-2-one

• ChemBase ID: 56031
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(C(=O)CCC1)c1c(N)cccc1
• Canonical SMILES: O=C1CCCN1c1ccccc1N
• InChI: InChI=1S/C10H12N2O/c11-8-4-1-2-5-9(8)12-7-3-6-10(12)13/h1-2,4-5H,3,6-7,11H2
• InChIKey: OFWIPSFSNBNOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-aminophenyl)pyrrolidin-2-one
• Synonyms: 1-(2-Aminophenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 14453-65-7
• MDL Number: MFCD07339531
• PubChem SID: 162060794
• PubChem CID: 7064000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47017917
• LogD (pH = 7.4): 0.47306237
• Log P: 0.47309926
• Molar Refractivity: 51.6326 cm^3
• Polarizability: 19.30021 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.875

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%