8-Bromo-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
Basic information
- CAS
10381-82-5- Standard SMILES
Cn1c(=O)c2c(nc(Br)n2C)n(C)c1=O- InChIKey
YRLRORFORQUTKS-UHFFFAOYSA-N- Molecular formula
- C8H9BrN4O2
- Average molar mass
- 273.09 g/mol
- Monoisotopic mass
- 271.99089
Names & identifiers
- Preferred name
- 8-Bromo-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
- IUPAC
- 8-bromo-1,3,7-trimethylpurine-2,6-dione
- English name
- xanthobine
- Molecular formula
- C8H9BrN4O2
- Molecular weight
- 273.09
Names & synonyms
10381-82-5XanthobineXanthobin8-Caffeine bromide8-Bromo-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dioneDTXSID10146069RefChem:902260DTXCID10685608-BromocaffeineCaffeine, 8-bromo-8-Bromo-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione8-bromo-1,3,7-trimethylpurine-2,6-dione
Show more names
Zopiclone Impurity 361,3,7-Trimethyl-8-bromoxanthine1,3,7-Trimethyl-8-bromo-7H-purine-2,6(1H,3H)-dione
8-bromo-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione8-Bromo-1,3,7-trimethylxanthine8-bromo-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneCHEMBL917861H-Purine-2,6-dione, 8-bromo-3,7-dihydro-1,3,7-trimethyl-8-Bromo-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dioneXanthobin;Xantobin;
Database identifiers
- CAS
10381-82-5- PubChem CID
- 64127
- DTXSID
DTXSID10146069- ChEMBL
CHEMBL91786- EC Number
- 667-719-5
- Nikkaji
- J39.666D
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Melting point
- 208 · 208-210°C
- Boiling point
- 440.1 · 440.1±55.0 °C(Predicted)
- Density
- 1.87 · 1.87±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- -2 · -2+-.0.20(Predicted)
- form
- Solid
- color
- White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses8-Bromo-1,3,7-trimethylxanthine is an intermediate in the synthesis of 1,3,7-Trimethyluric Acid (T798000) is a caffeine derivative, and a methyl derivative of uric acid. Detected as a urine marker of caffeine consumption.
Related reactions
2 records
Compound notes
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