3-(4-aminopiperidin-1-yl)pyrrolidine-2,5-dione dihydrochloride

• ChemBase ID: 240561
• Molecular Formular: C9H17Cl2N3O2
• Molecular Mass: 270.15618
• Monoisotopic Mass: 269.06978216
• SMILES: C1(=O)NC(=O)CC1N1CCC(CC1)N.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)C1CC(=O)NC1=O.Cl.Cl
• InChI: InChI=1S/C9H15N3O2.2ClH/c10-6-1-3-12(4-2-6)7-5-8(13)11-9(7)14;;/h6-7H,1-5,10H2,(H,11,13,14);2*1H
• InChIKey: VCJVRINVNZLKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminopiperidin-1-yl)pyrrolidine-2,5-dione dihydrochloride
• IUPAC Traditional name: 3-(4-aminopiperidin-1-yl)pyrrolidine-2,5-dione dihydrochloride
• Synonyms: 3-(4-aminopiperidin-1-yl)pyrrolidine-2,5-dione dihydrochloride

Database IDs

• MDL Number: MFCD22392169
• PubChem SID: 164296471
• PubChem CID: 71756581

CALCULATED PROPERTIES

• Acid pKa: 9.610981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.853377
• LogD (pH = 7.4): -4.533665
• Log P: -2.7652137
• Molar Refractivity: 50.7282 cm^3
• Polarizability: 20.216503 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.213

Product Information

• Purity: 95%