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3a-Phenylacetoxy Tropane

CAT: 0572-TRC-P306100-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P306100-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1690-22-8
Synonyms
Benzeneacetic Acid (3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl Ester; endo-3α-Phenylacetoxytropane 8-methyl-8-azabicyclo[3.2.1]oct-3-yl Ester;
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
CN1C2CCC1CC(C2)OC(=O)CC3=CC=CC=C3
Molecular Formula
C16H21NO2
Molecular Weight
259.34
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Phenylacetoxytropane

phenylacetoxytropane has been reported in Atropa bella-donna and Datura stramonium with data available.

CAS Number1690-22-8
PubChem CID201009
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylacetate
Molecular FormulaC16H21NO2
Molecular Weight259.34
XLogP2.9
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity311
SMILES
CN1C2CCC1CC(C2)OC(=O)CC3=CC=CC=C3
InChI
InChI=1S/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3
InChIKey
DCINQANYMBYYCH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phenylacetoxytropane
CAS: 1690-22-8
CID: 201009
Formula: C16H21NO2
MW: 259.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight259.34
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass259.157228913
Monoisotopic Mass259.157228913
Topological Polar Surface Area29.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity311
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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