1-(4-aminophenyl)pyrrolidin-2-one

• ChemBase ID: 24583
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1(C(=O)CCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C10H12N2O/c11-8-3-5-9(6-4-8)12-7-1-2-10(12)13/h3-6H,1-2,7,11H2
• InChIKey: IOMOVAPYJQVJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-aminophenyl)pyrrolidin-2-one
• Synonyms: 1-(4-aminophenyl)-2-pyrrolidinone; 1-(4-Aminophenyl)-2-pyrrolidinone; 1-(4-Amino-phenyl)-pyrrolidin-2-one; 1-(4-Aminophenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 13691-22-0
• MDL Number: MFCD00100993
• PubChem SID: 160987890
• PubChem CID: 676146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46110576
• LogD (pH = 7.4): 0.47294617
• Log P: 0.47309926
• Molar Refractivity: 51.6326 cm^3
• Polarizability: 19.298449 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Partition Coefficient: 0.774
• Hydrophobicity(logP): 0.875

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C10H12N2O

DETAILS

Sigma Aldrich - CBR00182

Other Notes
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Legal Information
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