5,5-dipropyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 69320
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: C1(=O)NC(=O)C(C(=O)N1)(CCC)CCC
• Canonical SMILES: CCCC1(CCC)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C10H16N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)
• InChIKey: RCOUWKSZRXJXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dipropyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: barbituric acid,5,5-dipr
• Synonyms: 5,5-Dipropylbarbituric acid; Propylbarbital; 5,5-Dipropylpyrimidine-2,4,6(1H,3H,5H)-trione

Database IDs

• CAS Number: 2217-08-5
• MDL Number: MFCD00051831
• PubChem SID: 162035047
• PubChem CID: 75192
• Chemspider ID: 67738
• Wikipedia Title: Propylbarbital

CALCULATED PROPERTIES

• Acid pKa: 7.4846516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6018075
• LogD (pH = 7.4): 1.3494908
• Log P: 1.6062322
• Molar Refractivity: 53.4543 cm^3
• Polarizability: 20.98239 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%