5-(propan-2-yl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 302038
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: CC(C)C1C(=O)NC(=O)NC1=O
• Canonical SMILES: CC(C1C(=O)NC(=O)NC1=O)C
• InChI: InChI=1S/C7H10N2O3/c1-3(2)4-5(10)8-7(12)9-6(4)11/h3-4H,1-2H3,(H2,8,9,10,11,12)
• InChIKey: GFPIGNBQTXNNAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: barbituric acid, 5-ipr
• Synonyms: 5-Isopropylbarbituric acid; 5-异丙基巴比土酸

Database IDs

• CAS Number: 7391-69-7
• EC Number: 230-982-8
• MDL Number: MFCD00051832
• Beilstein Number: 149805

CALCULATED PROPERTIES

• Molar Refractivity: 39.6989 cm^3
• Polarizability: 15.521837 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 5.616548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24048707
• LogD (pH = 7.4): -1.6159235
• Log P: 0.0035309496

PROPERTIES

Physical Property

• Melting Point: 213-216°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%