Basic information
- CAS
23043-88-1- Standard SMILES
CCn1cnc2c1c(=O)n(C)c(=O)n2C- InChIKey
RPOQNHMXOPWCEK-UHFFFAOYSA-N- Molecular formula
- C9H12N4O2
- Average molar mass
- 208.22 g/mol
- Monoisotopic mass
- 208.09602564
Names & identifiers
- Preferred name
- 7-Ethyltheophylline
- IUPAC
- 7-ethyl-1,3-dimethylpurine-2,6-dione
- English name
- 7-Ethyl theophylline
- Molecular formula
- C9H12N4O2
- Molecular weight
- 208.22
Names & synonyms
7-Ethyltheophylline23043-88-1EthyltheophyllineTheophylline, 7-ethyl-7-Ethyl-1,3-dimethylxanthineEthylteofyllinNSC 515485Ethyltheophylline (VAN)7-Ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dioneUNII-4EZ53T6D011H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-4EZ53T6D01
Show more names
7-Ethyl theophylline7-ETHYL-3,7-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE
NSC-515485ETHYLTHEOPHYLLINE [VAN]DTXSID00177605RefChem:106078Theophylline, 7-ethyl-(8CI)DTXCID201000961H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-(9CI)RPOQNHMXOPWCEK-UHFFFAOYSA-N
Database identifiers
- CAS
23043-88-1- PubChem CID
- 89976
- DTXSID
DTXSID00177605- UNII
- 4EZ53T6D01
- Nikkaji
- J101.778K
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Melting point
- 148 · 148-150°C
- 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.
- -20 °C · -20°C Freezer
- solubility
- Chloroform, Dichloromethane, Methanol
- form
- Solid
- pka
- 0.61 · 0.61±0.70(Predicted)
- color
- White
- Water Solubility
- 36.65 g/L · 36.65g/L(30 ºC)
- FDA UNII
- 4 EZ53T6D01 · 4EZ53T6D01
Chemistry & industry
Applications
UsesA 7-substituted Theophylline; a Xanthine analog.
Upstream & downstream products
Upstream raw materials
Suppliers5 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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