2-methyl-octahydroimidazolidino[1,5-a]piperazine-1,3-dione hydrochloride

• ChemBase ID: 235866
• Molecular Formular: C7H12ClN3O2
• Molecular Mass: 205.64208
• Monoisotopic Mass: 205.06180432
• SMILES: N1(C(=O)N2C(C1=O)CNCC2)C.Cl
• Canonical SMILES: CN1C(=O)C2N(C1=O)CCNC2.Cl
• InChI: InChI=1S/C7H11N3O2.ClH/c1-9-6(11)5-4-8-2-3-10(5)7(9)12;/h5,8H,2-4H2,1H3;1H
• InChIKey: IXNWUFHBLWVUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-octahydroimidazolidino[1,5-a]piperazine-1,3-dione hydrochloride
• IUPAC Traditional name: 2-methyl-tetrahydro-5H-imidazolidino[1,5-a]piperazine-1,3-dione hydrochloride
• Synonyms: 2-methyl-octahydroimidazolidino[1,5-a]piperazine-1,3-dione hydrochloride

Database IDs

• MDL Number: MFCD22196462
• PubChem SID: 164291776
• PubChem CID: 71755591

CALCULATED PROPERTIES

• Acid pKa: 14.5693035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1082587
• LogD (pH = 7.4): -2.4250965
• Log P: -1.3268404
• Molar Refractivity: 41.3402 cm^3
• Polarizability: 16.191713 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): -0.994

Product Information

• Purity: 95%