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

• ChemBase ID: 134645
• Molecular Formular: C8H10N4O2
• Molecular Mass: 195.18325484
• Monoisotopic Mass: 195.08373042
• SMILES: Cn1cnc2c1c(=O)n(c(=O)n2[13CH3])C
• Canonical SMILES: Cn1cnc2c1c(=O)n(C)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/i2+1
• InChIKey: RYYVLZVUVIJVGH-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^1^3C)methyl-1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3-(^1^3C)methyl-1,7-dimethylpurine-2,6-dione
• Synonyms: Caffeine-(3-methyl-13C); 咖啡因-(3-甲基-13C)

Database IDs

• CAS Number: 202282-98-2
• MDL Number: MFCD00143898
• PubChem SID: 162228921
• PubChem CID: 24208736

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.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1544
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1544 6.1/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 195.17 by atom % calculation
• Empirical Formula (Hill Notation): 13CC7H10N4O2

DETAILS

Sigma Aldrich - 588598

Packaging
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.