Basic information
- CAS
832-66-6- Standard SMILES
Cc1nc2c(c(=O)n(C)c(=O)n2C)n1C- InChIKey
LFHHOHMIVKIHMG-UHFFFAOYSA-N- Molecular formula
- C9H12N4O2
- Average molar mass
- 208.22 g/mol
- Monoisotopic mass
- 208.09602564
Overview
8-methylcaffeine is an oxopurine.
Names & identifiers
- Preferred name
- 3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione
- IUPAC
- 1,3,7,8-tetramethylpurine-2,6-dione
- English name
- 1-Methylcaffeine
- Molecular formula
- C9H12N4O2
- Molecular weight
- 208.22
Names & synonyms
832-66-61-Methylcaffeine3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dioneDTXSID70232215RefChem:910767DTXCID701547061H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(methyl-14C)-1,3,7,8-Tetramethylxanthine8-MethylcaffeineMethylcaffeine1,3,7,8-tetramethylpurine-2,6-dioneXanthine, 1,3,7,8-tetramethyl-
Show more names
METHYLCAFFEINE, 8-METHYLCAFFEINE, 8-(P)1,3,7,8-Tetramethylzanthine1,3,6, 7-Tetramethylxanthine1,3,7,8-TETRAMETHYL XANTHINE1,3,7,8-tetramethyl-4,5-dihydropurine-2,6-dione
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7,8-tetramethyl-1378-TetramethylxanthineMFCD01741437tetramethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneCHEMBL871211-Methyl-caffeineBRN 02205028-Methylcoffein
Database identifiers
- CAS
832-66-6- PubChem CID
- 64115
- DTXSID
DTXSID70232215- ChEMBL
CHEMBL87121- ChEBI
CHEBI:190027- UNII
- 3P8UAF6JHP
- Nikkaji
- J107.264A
Properties
Computed structural properties
- XLogP
- 0.3
- 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
- 319
Physicochemical properties
- Melting point
- 210 · 210~211℃
- Boiling point
- 347.41 °C · 347.41°C (rough estimate)
- Density
- 1.248 · 1.2480 (rough estimate)
- refractive index
- 1.659 · 1.6590 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- 2.175 g/L · 2.175g/L(20 ºC)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers50 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
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Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
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Additional notes
DefinitionChEBI: 8-methylcaffeine is an oxopurine.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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