Basic information
- CAS
4438-22-6- Standard SMILES
C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2- InChIKey
HGWPFSBHDACWNL-UHFFFAOYSA-N- Molecular formula
- C17H23NO4
- Average molar mass
- 305.4 g/mol
- Monoisotopic mass
- 305.16270821
Names & identifiers
- Preferred name
- Genatropin
- IUPAC
- (8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
- English name
- Atropine
- Molecular formula
- C17H23NO4
- Molecular weight
- 305.37
Names & synonyms
GenatropinXtro, baseNSC72861BENZENEACETIC ACID, A-(HYDROXYMETHYL)-,8-METHYL-8-OXIDO-8-AZABICYCLO[3.2.1]OCT-3-YL ESTER, ENDO-ATROPINE, N-OXIDENSC-728611.alpha.H, 8-oxideBenzeneacetic acid, N-oxideSCHEMBL98985CHEMBL1988984AKOS024323321NCI60_041584
Show more names
Atropine N-oxideNSC 72861GenatropineAtropine Impurity 22Atropine Impurity 32Aminoxytropine tropateAtropine sulfate Impurity 13Atropine sulfate Impurity 10
SR-01000944245SR-01000944245-1BRD-A70067498-001-01-88-Azabicyclo[3.2.1]octan-3.alpha.-ol, 8-oxide, tropate8-hydroxy-8-methyl-85-azabicyclo[3.2.1]oct-3-yl tropate
Database identifiers
- CAS
4438-22-6- PubChem CID
- 20710
- ChEMBL
CHEMBL1988984
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 393
Experimental & physicochemical properties
Collision Cross Section
172.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
159.55 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 127 · 127-128°
- pka
- 14.1 · 14.10±0.10(Predicted)
- FDA UNII
- 3 Y03IC177D · 3Y03IC177D
- Toxicity
- 50 subcutaneous · LD50 subcutaneous in mouse: 1gm/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 subcutaneous in mouse: 1gm/kg
Chemistry & industry
Applications
UsesAtropine Oxide (Atropine oxidation), a derivative of Atropine, acts as a competitive antagonist to the muscarinic acetylcholine receptors M1, M2, M3, M4, and M5, and is utilized in the treatment of specific nerve agent and pesticide poisonings.
Suppliers16 total
武汉卓元易创科技有限公司13476791851 13476791851 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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