1-(propan-2-yl)-1,3-diazinane-2,4-dione

• ChemBase ID: 234402
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: C1(=O)NC(=O)CCN1C(C)C
• Canonical SMILES: CC(N1CCC(=O)NC1=O)C
• InChI: InChI=1S/C7H12N2O2/c1-5(2)9-4-3-6(10)8-7(9)11/h5H,3-4H2,1-2H3,(H,8,10,11)
• InChIKey: UUTAKONPWRIWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 1-isopropyl-1,3-diazinane-2,4-dione
• Synonyms: 1-isopropyldihydropyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 700-39-0
• MDL Number: MFCD06356493
• PubChem SID: 164290312
• PubChem CID: 253730

CALCULATED PROPERTIES

• Acid pKa: 11.687679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21614896
• LogD (pH = 7.4): -0.21617082
• Log P: -0.21614869
• Molar Refractivity: 39.8096 cm^3
• Polarizability: 15.37034 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.048

Product Information

• Purity: 95%