Norephendrinetheophylline
Basic information
- CAS
14535-83-2- Standard SMILES
CC(NCCn1cnc2c1c(=O)n(C)c(=O)n2C)C(O)c1ccccc1- InChIKey
UJSKUDDDPKGBJY-UHFFFAOYSA-N- Molecular formula
- C18H23N5O3
- Average molar mass
- 357.4 g/mol
- Monoisotopic mass
- 357.18008961
Names & identifiers
- Preferred name
- Norephendrinetheophylline
- IUPAC
- 7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
- English name
- norephendrinetheophylline
- Molecular formula
- C18H23N5O3
- Molecular weight
- 357.41
Names & synonyms
Norephendrinetheophylline7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dioneCafedrine (BAN)14535-83-2SCHEMBL147271CHEMBL21042077-(2-(1-Methyl-2-hydroxy-2-phenylethylamino)ethyl)theophylline monohydrochlorideNS00003637D071517-[2-(2-hydroxy-1 methyl-2-phenylethyl-amino)ethyl]theophylline1H-Purine-2,6-dione, 3,7-dihydro-7-(2-((2-hydroxy-1-methyl-2-phenylethyl)amino)ethyl)-1,3-dimethyl- (VAN)7-{2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Show more names
1H-Purine-2,6-dione, 3,7-dihydro-7-[2-[(2-hydroxy-1-methyl-2-phenylethyl)amino]ethyl]-1,3-dimethyl-
Database identifiers
- CAS
14535-83-2、58166-83-9- PubChem CID
- 71740
- DTXSID
DTXSID50866678- ChEMBL
CHEMBL2104207- Nikkaji
- J34.703E
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 90.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 525
Experimental & physicochemical properties
DrugsPharmaceuticals
Human DrugsPharmaceuticals
Physicochemical properties
- Boiling point
- 591.6 · 591.6±52.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 13.9 · 13.90±0.20(Predicted)
Chemistry & industry
Uses & manufacturing
Use ClassificationPharmaceuticals
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Related reactions
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Compound notes
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