Basic information
- CAS
5226-98-2- Standard SMILES
CN1C2CCC1CC(OC(=O)C(COS(=O)(=O)O)c1ccccc1)C2- InChIKey
GMLBHJMTVBLXLJ-UHFFFAOYSA-N- Molecular formula
- C17H23NO6S
- Average molar mass
- 369.4 g/mol
- Monoisotopic mass
- 369.12460863
Names & identifiers
- Preferred name
- Atropine O-(hydrogen sulphate)
- IUPAC
- (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-sulfooxypropanoate
- English name
- atropine O-(hydrogen sulphate)
- Molecular formula
- C17H23NO6S
- Molecular weight
- 369.43262
Names & synonyms
Atropine O-(hydrogen sulphate)5226-98-2(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenyl-3-sulfooxypropanoateEINECS 226-026-4SCHEMBL9189541DTXSID20966634GMLBHJMTVBLXLJ-UHFFFAOYSA-NNS000447918-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenyl-3-(sulfooxy)propanoateBenzeneacetic acid, alpha-((sulfooxy)methyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-Atropine O-SulfateAtropine Impurity 38
Show more names
Atropine sulfate conjugateAtropine O-(hydrogen sulfate)Benzeneacetic acid, α-[(sulfooxy)methyl]-, 1-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] ester
Database identifiers
- CAS
5226-98-2- PubChem CID
- 64660
- DTXSID
DTXSID20966634- EC Number
- 226-026-4
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 554
Physicochemical properties
- Melting point
- 238 · 238-239 °C
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- -3.67 · -3.67±0.18(Predicted)
Chemistry & industry
Suppliers11 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
广州佳途科技股份有限公司020-81960175-877 18933936954 · [email protected]
深圳博泰尔生物技术有限公司13316949107 13316968096 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
广州市震霖医药科技有限公司020-18102736 13622807357 · [email protected]
广州奥司汀生物技术有限公司15918640830 13268843209 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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