3-amino-1-(propan-2-yl)pyrrolidine-2,5-dione hydrochloride

• ChemBase ID: 286422
• Molecular Formular: C7H13ClN2O2
• Molecular Mass: 192.64332
• Monoisotopic Mass: 192.06655535
• SMILES: N1(C(=O)CC(C1=O)N)C(C)C.Cl
• Canonical SMILES: NC1CC(=O)N(C1=O)C(C)C.Cl
• InChI: InChI=1S/C7H12N2O2.ClH/c1-4(2)9-6(10)3-5(8)7(9)11;/h4-5H,3,8H2,1-2H3;1H
• InChIKey: ZTRKROAEKACIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(propan-2-yl)pyrrolidine-2,5-dione hydrochloride
• IUPAC Traditional name: 3-amino-1-isopropylpyrrolidine-2,5-dione hydrochloride
• Synonyms: 3-amino-1-(propan-2-yl)pyrrolidine-2,5-dione hydrochloride

Database IDs

• MDL Number: MFCD21602805
• PubChem SID: 180671953
• PubChem CID: 72154403

CALCULATED PROPERTIES

• Acid pKa: 17.08818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8777987
• LogD (pH = 7.4): -0.8726872
• Log P: -0.8184528
• Molar Refractivity: 39.3412 cm^3
• Polarizability: 15.7404175 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 0.468

Product Information

• Purity: 95%