4-amino-1-phenylpyrrolidin-2-one hydrochloride

• ChemBase ID: 72030
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: C1C(=O)N(CC1N)c1ccccc1.Cl
• Canonical SMILES: NC1CN(C(=O)C1)c1ccccc1.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c11-8-6-10(13)12(7-8)9-4-2-1-3-5-9;/h1-5,8H,6-7,11H2;1H
• InChIKey: YKUPNEOUQMMOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-phenylpyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-1-phenylpyrrolidin-2-one hydrochloride
• Synonyms: 4-Amino-1-phenylpyrrolidin-2-one hydrochloride

Database IDs

• CAS Number: 3026-59-3
• MDL Number: MFCD11986777
• PubChem SID: 162037265
• PubChem CID: 102488

CALCULATED PROPERTIES

• Acid pKa: 19.04891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.556229
• LogD (pH = 7.4): -1.0964704
• Log P: 0.27614728
• Molar Refractivity: 49.7972 cm^3
• Polarizability: 19.686518 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT