7-Chloroethyl-8-benzyltheophylline
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Basic information
- CAS
81781-90-0- Standard SMILES
Cn1c(=O)c2c(nc(Cc3ccccc3)n2CCCl)n(C)c1=O- InChIKey
SCHFDMUXIZIWJD-UHFFFAOYSA-N- Molecular formula
- C16H17ClN4O2
- Average molar mass
- 332.78 g/mol
- Monoisotopic mass
- 332.1040035
Names & identifiers
- Preferred name
- 7-Chloroethyl-8-benzyltheophylline
- IUPAC
- 8-benzyl-7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
- English name
- 7-(2-Chloro ethyl)-8-Benzyl Theophylline
- Molecular formula
- C16H17ClN4O2
- Molecular weight
- 332.78478
Names & synonyms
7-Chloroethyl-8-benzyltheophylline81781-90-08-benzyl-7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione8-Benzyl-7-(2-chloroethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-benzyl-7-(2-chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione7-(2-Chloroethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-purine-2,6-dioneTheophylline Impurity 44SCHEMBL8373802DTXSID202313591H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-Theophylline Impurity 67-(2-Chloro ethyl)-8-Benzyl Theophylline
Database identifiers
- CAS
81781-90-0- PubChem CID
- 157994
- DTXSID
DTXSID20231359- Nikkaji
- J365.970D
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 469
Related reactions
0 records
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Compound notes
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