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Benzoyl Ecgonine

CAT: 0572-TRC-B208125-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B208125-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
519-09-5
Synonyms
(1R,2R,3S,5S)-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid; 3beta-Hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylic acid Benzoate; [1R-(exo,exo)]-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid; Ecgonine Benzoate; (-)-Benzoylecgonine; Benzoylecgonine; O-Benzoyl-(-)-ecgonine; O-Benzoylecgonine
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O
Molecular Formula
C16 H19 N O4
Molecular Weight
289.33
InChI
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
Additionnal Information
IUPAC name: (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Benzoylecgonine

Ecgonine benzoate is a benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases. It has a role as an epitope, a plant metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a benzoate ester and a tropane alkaloid. It is functionally related to an ecgonine.

CAS Number519-09-5
PubChem CID448223
IUPAC Name(1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Molecular FormulaC16H19NO4
Molecular Weight289.33
XLogP-0.3
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity419
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
InChIKey
GVGYEFKIHJTNQZ-RFQIPJPRSA-N
Chemical Structure
2D Structure
2D structure of Benzoylecgonine
CAS: 519-09-5
CID: 448223
Formula: C16H19NO4
MW: 289.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight289.33
XLogP3-0.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass289.13140809
Monoisotopic Mass289.13140809
Topological Polar Surface Area66.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity419
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
RM-B270400-01Benzoyl Ecgonine
262249-01Benzoyl ecgonine isopropyl ester
CGA52109-01Benzoyl ecgonine ethyl ester-d8
162792Benzoyl Ecgonine (100 μg/mL in Methanol) discontinued
CS-O-42698ECGONINE
FE22640-01(-) -Ecgonine hydrochloride
259642-01Anhydro ecgonine
FE22639-01Ecgonine ethyl ester
285329-01Nor ecgonine hydrochloride
NBA96940-01(-) -Ecgonine methyl ester hydrochloride

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