1-[(2-aminophenyl)methyl]pyrrolidin-2-one hydrochloride

• ChemBase ID: 262530
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: N1(C(=O)CCC1)Cc1c(N)cccc1.Cl
• Canonical SMILES: O=C1CCCN1Cc1ccccc1N.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c12-10-5-2-1-4-9(10)8-13-7-3-6-11(13)14;/h1-2,4-5H,3,6-8,12H2;1H
• InChIKey: FGIMXDLSZYGWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminophenyl)methyl]pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 1-[(2-aminophenyl)methyl]pyrrolidin-2-one hydrochloride
• Synonyms: 1-[(2-aminophenyl)methyl]pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD12913190
• PubChem SID: 164318440
• PubChem CID: 45792103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5341033
• LogD (pH = 7.4): 0.5395441
• Log P: 0.5396139
• Molar Refractivity: 56.4676 cm^3
• Polarizability: 21.15082 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): -0.236

Product Information

• Purity: 95%