(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate
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![(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/be5acbbbacd348e3bd7ff9edaf91f907.png "(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate")
(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate
structure -
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CAS No:
136310-64-0
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Formula:
C18H19NO4S2
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Chemical Name:
(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate
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Synonyms:
2-Thiopheneacetic acid,α-hydroxy-α-2-thienyl-,(1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester;2-Thiopheneacetic acid,α-hydroxy-α-2-thienyl-,9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester,(1α,2β,4β,5α,7β)-;(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate;Di(2-thienyl)glycolic acid scopine ester;N-Demethyl tiotropium;Scopine di(2-thienylglycolate);(1α,2β,4β,5α,7β)-7-[(Hydroxydi(2-thienyl)acetyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0]nonane;Scopine hydroxydi(2-thienyl)acetate;Dithienylglycolic acid scopine ester
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CAS No:
Description
Off-White SolidScopine-2,2-dithienyl glycolate is an organic compound. It is off-white solid. The melting point is 138-140°C. The storage temperature is -20°C. Scopine-2,2-dithienyl glycolate is one of the reaction intermediates in the preparation of tiotropium bromide, which is a highly effective anticholinergic agent and widely used for treatment of asthma and/or chronic obstructive pulmonary disease (COPD) (chronic obstructive pulmonary disease).
(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate Basic Attributes
377.483
377.48
603-953-6
Characteristics
119
2.3
1.48±0.1 g/cm3(Predicted)
138-140°C
542.3±50.0 °C(Predicted)
281.7±30.1 °C
1.688
1.37E-12mmHg at 25°C
Safety Information
P201, P202, P260, P261, P262, P264, P270, P271, P280, P281, P284, P301+P310, P302+P350, P302+P352, P304+P340, P305+P351+P338, P308+P313, P310, P311, P312, P314, P320, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, P501
H300
|Danger|H300 (15.38%): Fatal if swallowed [Danger Acute toxicity, oral]|P201, P202, P260, P261, P264, P270, P271, P280, P281, P301+P310, P302+P352, P304+P340, P305+P351+P338, P308+P313, P311, P312, P314, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 13 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate Use and Manufacturing
Precursor to Tiotropium Bromide.
Computed Properties
Molecular Weight:377.5
XLogP3:2.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:5
Exact Mass:377.07555043
Monoisotopic Mass:377.07555043
Topological Polar Surface Area:119
Heavy Atom Count:25
Complexity:527
Defined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate
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