Basic information
- CAS
1143-30-2- Standard SMILES
CCCCn1c(=O)c2c(ncn2C)n(C)c1=O- InChIKey
ZCUPBJOZMPROIJ-UHFFFAOYSA-N- Molecular formula
- C11H16N4O2
- Average molar mass
- 236.27 g/mol
- Monoisotopic mass
- 236.12732577
Names & identifiers
- Preferred name
- 1-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
- IUPAC
- 1-butyl-3,7-dimethylpurine-2,6-dione
- English name
- 1-n-Butyl-3,7-dimethylxanthine
- Molecular formula
- C11H16N4O2
- Molecular weight
- 0
Names & synonyms
1-Butyltheobromine1-n-Butyl-3,7-dimethylxanthine1143-30-2Theobromine, 1-butyl-AMU665LKFRNSC-31111H-Purine-2,6-dione, 1-butyl-3,7-dihydro-3,7-dimethyl-DTXSID60150691RefChem:1055171DTXCID80731821-Butyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dioneNSC3111
Show more names
1-Butyl-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione1H-Purine-2,6-dione, 1-butyl-3,7-dihydro-3,7-dimethyl- (9ci)
1-butyl-3,7-dimethylpurine-2,6-dioneNSC 3111UNII-AMU665LKFRBRN 0026680n-Butyltheobromin4-26-00-02348 (Beilstein Handbook Reference)SCHEMBL516018BDBM82046
Database identifiers
- CAS
1143-30-2- PubChem CID
- 70835
- DTXSID
DTXSID60150691- UNII
- AMU665LKFR
- Nikkaji
- J21.567H
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Melting point
- 108 °C · 108°C
- Boiling point
- 378.74 °C · 378.74°C (rough estimate)
- Density
- 1.167 · 1.1670 (rough estimate)
- refractive index
- 1.6081 · 1.6081 (estimate)
- Water Solubility
- 5.6 g/L · 5.6g/L(30 ºC)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 665 LKFR · AMU665LKFR
Chemistry & industry
Suppliers1 total
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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