1-(3-aminopropyl)pyrrolidine-2,5-dione hydrochloride

• ChemBase ID: 55221
• Molecular Formular: C7H13ClN2O2
• Molecular Mass: 192.64332
• Monoisotopic Mass: 192.06655535
• SMILES: N1(C(=O)CCC1=O)CCCN.Cl
• Canonical SMILES: NCCCN1C(=O)CCC1=O.Cl
• InChI: InChI=1S/C7H12N2O2.ClH/c8-4-1-5-9-6(10)2-3-7(9)11;/h1-5,8H2;1H
• InChIKey: HTDGUIKWOZJYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)pyrrolidine-2,5-dione hydrochloride
• IUPAC Traditional name: 1-(3-aminopropyl)pyrrolidine-2,5-dione hydrochloride
• Synonyms: 1-(3-Aminopropyl)pyrrolidine-2,5-dione hydrochloride

Database IDs

• CAS Number: 54052-99-2
• MDL Number: MFCD13461788
• PubChem SID: 162059984
• PubChem CID: 50944229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5153127
• LogD (pH = 7.4): -3.7906408
• Log P: -1.5068196
• Molar Refractivity: 39.9933 cm^3
• Polarizability: 15.7404175 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.836

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%