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Cocaethylene-[d3]

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General Information
Catalog: BLP-011496
CAS: 136765-30-5
Molecular Formula: C18H20D3NO4
Molecular Weight: 320.40

Chemical Structure

Synonyms	Cocaethylene D3; 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-(methyl-d3)-, ethyl ester, (1R,2R,3S,5S)-; Homococaine-d3; Ethyl benzoylecgonine-d3; Cocaethyline-d3; Ethylcocaine-d3; Benzoylethylecgonin-d3; Benzoylecgonine ethyl ester-D3
IUPAC Name	ethyl (1R,2R,3S,5S)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CAS	529-38-4 (unlabelled)
Isomeric SMILES	[2H]C([2H])([2H])N1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OCC
Canonical SMILES	CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3
InChI	InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1/i2D3
InChI Key	NMPOSNRHZIWLLL-UUFWDTOESA-N
Boiling Point	81-82°C
Purity	98%; 98% atom D
Density	0.782 g/cm3 at 20°C
Solubility	Soluble in Acetonitrile
Appearance	Liquid
Storage	Store at -20°C