octahydroimidazolidino[1,5-a]pyridine-1,3-dione

• ChemBase ID: 252006
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: N1C(=O)N2C(C1=O)CCCC2
• Canonical SMILES: O=C1NC(=O)C2N1CCCC2
• InChI: InChI=1S/C7H10N2O2/c10-6-5-3-1-2-4-9(5)7(11)8-6/h5H,1-4H2,(H,8,10,11)
• InChIKey: QBCSJOKGNDNJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydroimidazolidino[1,5-a]pyridine-1,3-dione
• IUPAC Traditional name: hexahydroimidazolidino[1,5-a]pyridine-1,3-dione
• Synonyms: tetrahydroimidazo[1,5-a]pyridine-1,3(2H,5H)-dione

Database IDs

• CAS Number: 4705-52-6
• MDL Number: MFCD07843119
• PubChem SID: 164307916
• PubChem CID: 10654438

CALCULATED PROPERTIES

• Acid pKa: 10.194048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16423067
• LogD (pH = 7.4): -0.16491127
• Log P: -0.16422199
• Molar Refractivity: 37.8301 cm^3
• Polarizability: 14.663719 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): -0.092

Product Information

• Purity: 95%