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

• ChemBase ID: 234483
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: C1(=O)NC(=O)CCN1C(CC)C
• Canonical SMILES: CC(N1CCC(=O)NC1=O)CC
• InChI: InChI=1S/C8H14N2O2/c1-3-6(2)10-5-4-7(11)9-8(10)12/h6H,3-5H2,1-2H3,(H,9,11,12)
• InChIKey: YWTPQCYJVYDSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 1-(sec-butyl)-1,3-diazinane-2,4-dione
• Synonyms: 1-sec-butyldihydropyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD06357377
• PubChem SID: 164290393
• PubChem CID: 4339588

CALCULATED PROPERTIES

• Acid pKa: 11.687241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30637342
• LogD (pH = 7.4): 0.30635154
• Log P: 0.30637372
• Molar Refractivity: 44.3336 cm^3
• Polarizability: 17.197067 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.481

Product Information

• Purity: 95%