5-(pentan-2-yl)-5-(prop-2-en-1-yl)(2,4,5,6-13C4)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 157274
• Molecular Formular: C12H18N2O3
• Molecular Mass: 242.25353935
• Monoisotopic Mass: 242.1451618
• SMILES: CCCC(C)[13C]1([13C](=O)N[13C](=O)N[13C]1=O)CC=C
• Canonical SMILES: CCCC([13C]1(CC=C)[13C](=O)N[13C](=O)N[13C]1=O)C
• InChI: InChI=1S/C12H18N2O3/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)/i9+1,10+1,11+1,12+1
• InChIKey: KQPKPCNLIDLUMF-BMHINFNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pentan-2-yl)-5-(prop-2-en-1-yl)(2,4,5,6-^1^3C₄)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(pentan-2-yl)-5-(prop-2-en-1-yl)(2,4,5,6-^1^3C₄)-1,3-diazinane-2,4,6-trione
• Synonyms: 5-Allyl-5-(1-methylbutyl)barbituric acid-ring-13C4 solution; Quinalbarbitone-13C4 solution; Seconal-13C4 solution; Secobarbital-13C4 solution; 5-烯丙基-5-(1-甲基丁基)巴比妥酸-环-13C4 溶液; 西康乐-13C4 溶液; 速可眠-13C4 溶液; 司可巴比妥-13C4 溶液

Database IDs

• MDL Number: MFCD05865180
• PubChem SID: 162251411
• PubChem CID: 71312444

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

Physical Property

• Flash Point: 48.2 °F; 9 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• RID/ADR: UN 1230 3/PG 2
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Concentration: 1 mg/mL in methanol
• Grade: drug standard
• Isotopic Purity: 99 atom % 13C