4-amino-1-(3-methylphenyl)pyrrolidin-2-one hydrochloride

• ChemBase ID: 72031
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C1C(=O)N(CC1N)c1cc(ccc1)C.Cl
• Canonical SMILES: NC1CC(=O)N(C1)c1cccc(c1)C.Cl
• InChI: InChI=1S/C11H14N2O.ClH/c1-8-3-2-4-10(5-8)13-7-9(12)6-11(13)14;/h2-5,9H,6-7,12H2,1H3;1H
• InChIKey: FXYIHYFEXFIADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(3-methylphenyl)pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-1-(3-methylphenyl)pyrrolidin-2-one hydrochloride
• Synonyms: 4-Amino-1-(3-methylphenyl)pyrrolidin-2-one hydrochloride

Database IDs

• CAS Number: 1114822-38-6
• MDL Number: MFCD12190654
• PubChem SID: 162037266
• PubChem CID: 47000709

CALCULATED PROPERTIES

• Acid pKa: 19.04862
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0428076
• LogD (pH = 7.4): -0.5830489
• Log P: 0.78956866
• Molar Refractivity: 54.8384 cm^3
• Polarizability: 21.451672 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT