1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate

• ChemBase ID: 102334
• Molecular Formular: C8H12N4O3
• Molecular Mass: 212.20588
• Monoisotopic Mass: 212.09094026
• SMILES: O.Cn1cnc2c1c(=O)n(C)c(=O)n2C
• Canonical SMILES: Cn1cnc2c1c(=O)n(C)c(=O)n2C.O
• InChI: InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2
• InChIKey: LCHGOKZNRDAXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrate
• IUPAC Traditional name: caffeine hydrate
• Synonyms: 1,3,7-Trimethylxanthine; CAFFEINE MONOHYDRATE

Database IDs

• CAS Number: 58-08-2
• EC Number: 200-362-1
• PubChem SID: 162090530
• PubChem CID: 64119

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: 238
• Density: 1.23 g/ml

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: EV6475000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1544
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:22
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151

DETAILS

MP Biomedicals - 02101194

Monohydrate
Protects against virus induction and chemical carcinogenesis.

REFERENCES

• Rothwell, K., Nature, 252 : 69-70, (1974)
• Yosh-Kura, H., Nature, 252 : 71, (1974).