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

• ChemBase ID: 235408
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: N1(C(=O)C(CC1)N)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCC(C1=O)N
• InChI: InChI=1S/C10H11ClN2O/c11-7-2-1-3-8(6-7)13-5-4-9(12)10(13)14/h1-3,6,9H,4-5,12H2
• InChIKey: ADMDDEDHCSXWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14689754
• PubChem SID: 164291318
• PubChem CID: 59657934

CALCULATED PROPERTIES

• Acid pKa: 17.762274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7021878
• LogD (pH = 7.4): -0.034606103
• Log P: 0.85532814
• Molar Refractivity: 54.8431 cm^3
• Polarizability: 21.564278 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): 1.769

Product Information

• Purity: 95%