α,α-Bis(hydroxymethyl)benzeneaceticacid(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3α-ylester
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![α,α-Bis(hydroxymethyl)benzeneaceticacid(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3α-ylester structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/de51a11ae0a94c7ab972987aea09369c.png "α,α-Bis(hydroxymethyl)benzeneaceticacid(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3α-ylester")
α,α-Bis(hydroxymethyl)benzeneaceticacid(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3α-ylester
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CAS No:
2515-36-8
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Formula:
C18H25NO4
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Chemical Name:
α,α-Bis(hydroxymethyl)benzeneaceticacid(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3α-ylester
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Synonyms:
Oxymethylatropine;BRN 1549723;Tropic ester of alpha-oxymethyltropinic acid;Benzeneacetic acid, alpha,alpha-bis(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-ylester, endo-(+-)-;alpha,alpha-Bis(hydroxymethyl)benzeneacetic acid (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3alpha-yl ester;5-21-01-00242 (Beilstein Handbook Reference);ZINC101246660;ZINC103570019;LS-28630
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CAS No:
α,α-Bis(hydroxymethyl)benzeneaceticacid(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3α-ylester Basic Attributes
319.398
319.178
Characteristics
70
1.4
1.24±0.1 g/cm3(Predicted)
489.2ºC at 760 mmHg
249.7ºC
1.595
2.2E-10mmHg at 25°C
α,α-Bis(hydroxymethyl)benzeneaceticacid(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3α-ylester Use and Manufacturing
Byproduct produced in the preparation of Atropine.
Computed Properties
Molecular Weight:319.4
XLogP3:1.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:6
Exact Mass:319.17835828
Monoisotopic Mass:319.17835828
Topological Polar Surface Area:70
Heavy Atom Count:23
Complexity:403
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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