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

• ChemBase ID: 157294
• Molecular Formular: C11H16N2O3
• Molecular Mass: 228.22695935
• Monoisotopic Mass: 228.12951173
• SMILES: CC(C)C[13C]1([13C](=O)N[13C](=O)N[13C]1=O)CC=C
• Canonical SMILES: C=CC[13C]1(CC(C)C)[13C](=O)N[13C](=O)N[13C]1=O
• InChI: InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)/i8+1,9+1,10+1,11+1
• InChIKey: UZVHFVZFNXBMQJ-JQXHBQSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-5-(prop-2-en-1-yl)(2,4,5,6-^1^3C₄)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(2-methylpropyl)-5-(prop-2-en-1-yl)(2,4,5,6-^1^3C₄)-1,3-diazinane-2,4,6-trione
• Synonyms: 5-Allyl-5-isobutylbarbituric acid-ring-13C4 solution; Butalbital-ring-13C4 solution; 5-烯丙基-5-异丁基巴比妥酸-环-13C4 溶液; 布他比妥-环-13C4 溶液

Database IDs

• MDL Number: MFCD05664363
• PubChem SID: 24882051; 162251431
• PubChem CID: 16217596

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.481398
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5888153
• LogD (pH = 7.4): 1.5550811
• Log P: 1.5892632
• Molar Refractivity: 58.047 cm^3
• Polarizability: 22.561075 Å^3
• Polar Surface Area: 75.27 Å^2

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• 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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• 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