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

• ChemBase ID: 272951
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: N1(C(=O)C(CC1)N)c1c(Cl)cccc1
• Canonical SMILES: O=C1C(N)CCN1c1ccccc1Cl
• InChI: InChI=1S/C10H11ClN2O/c11-7-3-1-2-4-9(7)13-6-5-8(12)10(13)14/h1-4,8H,5-6,12H2
• InChIKey: VDSDJJOPJXUSMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14689791
• PubChem SID: 164328861
• PubChem CID: 54592702

CALCULATED PROPERTIES

• Acid pKa: 17.73324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7021705
• LogD (pH = 7.4): -0.034583677
• Log P: 0.85532814
• Molar Refractivity: 54.8431 cm^3
• Polarizability: 21.576948 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%