4-amino-5-(4-chlorophenyl)-1-methylpyrrolidin-2-one hydrochloride

• ChemBase ID: 245582
• Molecular Formular: C11H14Cl2N2O
• Molecular Mass: 261.14766
• Monoisotopic Mass: 260.04831844
• SMILES: N1(C(=O)CC(C1c1ccc(cc1)Cl)N)C.Cl
• Canonical SMILES: NC1CC(=O)N(C1c1ccc(cc1)Cl)C.Cl
• InChI: InChI=1S/C11H13ClN2O.ClH/c1-14-10(15)6-9(13)11(14)7-2-4-8(12)5-3-7;/h2-5,9,11H,6,13H2,1H3;1H
• InChIKey: FVHBMDQRGCPQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(4-chlorophenyl)-1-methylpyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-5-(4-chlorophenyl)-1-methylpyrrolidin-2-one hydrochloride
• Synonyms: 4-amino-5-(4-chlorophenyl)-1-methylpyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD23144097
• PubChem SID: 164301492
• PubChem CID: 71757746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8413333
• LogD (pH = 7.4): -0.40653634
• Log P: 1.0064737
• Molar Refractivity: 59.1072 cm^3
• Polarizability: 23.406876 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.911

Product Information

• Purity: 95%