1,3,7-tris(13C)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 137420
• Molecular Formular: C8H10N4O2
• Molecular Mass: 197.16856451
• Monoisotopic Mass: 197.09044009
• SMILES: [13CH3]n1cnc2c1c(=O)n(c(=O)n2[13CH3])[13CH3]
• Canonical SMILES: [13CH3]n1cnc2c1c(=O)n([13CH3])c(=O)n2[13CH3]
• InChI: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1+1,2+1,3+1
• InChIKey: RYYVLZVUVIJVGH-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-tris(^1^3C)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3,7-tris(^1^3C)methylpurine-2,6-dione
• Synonyms: Caffeine-(trimethyl-13C3); Caffeine-trimethyl-13C3 solution; Caffeine-13C3 solution; 咖啡因-三甲基-13C3; 咖啡因-三甲基-13C3 溶液; 咖啡因-13C3 溶液

Database IDs

• CAS Number: 78072-66-9
• EC Number: 200-659-6
• MDL Number: MFCD01075576; MFCD00143899
• PubChem SID: 24872064; 162231683; 24881837
• PubChem CID: 10241810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5456457
• LogD (pH = 7.4): -0.5456456
• Log P: -0.5456456
• Molar Refractivity: 49.8312 cm^3
• Polarizability: 17.868532 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-236.5 °C(lit.)
• Flash Point: 48.2 °F; 9 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 1230; 1544
• German water hazard class: 1
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25; 22
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301 + H311 + H331-H370; H302
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• RID/ADR: UN 1230 3/PG 2; UN 1544 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: 99% (CP)
• Concentration: 1 mg/mL in methanol
• Grade: drug standard
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 197.15 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C5H10N4O2

DETAILS

Sigma Aldrich - 485365

Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.