4-(3-aminophenyl)pyrrolidin-2-one hydrochloride

• ChemBase ID: 64939
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1c(cc(cc1)C1CC(=O)NC1)N.Cl
• Canonical SMILES: O=C1NCC(C1)c1cccc(c1)N.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c11-9-3-1-2-7(4-9)8-5-10(13)12-6-8;/h1-4,8H,5-6,11H2,(H,12,13);1H
• InChIKey: CRFKLLURQFAICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminophenyl)pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-(3-aminophenyl)pyrrolidin-2-one hydrochloride
• Synonyms: 4-(3-Aminophenyl)pyrrolidin-2-one hydrochloride; 3-(5-Oxopyrrolidin-3-yl)aniline hydrochloride; 4-(3-Aminophenyl)-2-oxopyrrolidine hydrochloride

Database IDs

• CAS Number: 1187830-88-1
• MDL Number: MFCD11846199
• PubChem SID: 162030678
• PubChem CID: 56924321

CALCULATED PROPERTIES

• Acid pKa: 14.780187
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.06459263
• LogD (pH = 7.4): 0.08990892
• Log P: 0.090241544
• Molar Refractivity: 51.5249 cm^3
• Polarizability: 19.310518 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%