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65266-73-1 molecular structure
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(2H3)methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

ChemBase ID: 164937
Molecular Formular: C17H21NO4
Molecular Mass: 303.35294
Monoisotopic Mass: 303.14705816
SMILES and InChIs

SMILES:
[C@@H]12CC[C@@H](N1C)[C@H]([C@H](C2)OC(=O)c1ccccc1)C(=O)OC
Canonical SMILES:
COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1
InChI:
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKey:
ZPUCINDJVBIVPJ-LJISPDSOSA-N

Cite this record

CBID:164937 http://www.chembase.cn/molecule-164937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H3)methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
IUPAC Traditional name
(2H3)methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Synonyms
(1R,2R,3S,5S)-3-(Benzoyloxy)-8-(methyl-d3)-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester
(-)-Cocaine-d3
Cocaine-d3 Muriate
Ecgonine-d3 Methyl Ester Benzoate
NSC 25263-d3
Cocaine-d3
CAS Number
65266-73-1
PubChem SID
162259071
PubChem CID
71314969

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C633503 external link Add to cart
PubChem 71314969 external link
Data Source Data ID Price
TRC
C633503 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314969 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8337083  LogD (pH = 7.4) 0.82485026 
Log P 2.282108  Molar Refractivity 81.1604 cm3
Polarizability 32.167484 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Chloroform expand Show data source
Ethanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
102-104°C expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C633503 external link
Inhibits the dopamine, norepinephrine, and serotonin transporters. Unlike amphetamines, it has no effect on catecholamine release. Controlled substance. Anesthetic (local).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Torres, G.E., et al.: Nat. Rev. Neurosci., 4, 13 (2000)
  • • Blakely, R.D., et al.: Curr. Opin. Neurobiol., 10, 328 (2000)
  • • Cowell, R. M., et al.: Eur. J. Pharmacol., 389, 59 (2000)
  • • Fleckenstein, A.E., Eur. J. Pharmacol., 406, 1 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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