5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione sodium

• ChemBase ID: 130688
• Molecular Formular: C12H18N2NaO3
• Molecular Mass: 261.27269
• Monoisotopic Mass: 261.12151173
• SMILES: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C.[Na]
• Canonical SMILES: CCCC(C1(CC=C)C(=O)NC(=O)NC1=O)C.[Na]
• InChI: InChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
• InChIKey: APVPNHUAMOGOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione sodium
• IUPAC Traditional name: secobarbital sodium
• Synonyms: Secobarbital-d5; 5-(烯丙基-d5)-5-(1-甲基丁基)巴比妥酸; 司可巴比妥-d5

Database IDs

• CAS Number: 130221-73-7
• MDL Number: MFCD00083496
• PubChem SID: 162224966; 24899640
• PubChem CID: 16219971

CALCULATED PROPERTIES

• Acid pKa: 8.478766
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0333812
• LogD (pH = 7.4): 1.9994502
• Log P: 2.0338318
• Molar Refractivity: 62.648 cm^3
• Polarizability: 24.39162 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• German water hazard class: 3
• Risk Statements: 11-23/25-36/38
• Safety Statements: 16-24-45
• Drug Control: USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Isotopic Purity: 97 atom % D