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Chemistry

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Also known as: Cocaine muriate, Mls001048924, Schembl186756, Chembl1874133, Akos027446592, Smr000387112
Molecular Formula
C17H22ClNO4
Molecular Weight
339.8  g/mol
InChI Key
PIQVDUKEQYOJNR-UHFFFAOYSA-N

Cocaine Hydrochloride
1 2D Structure

Cocaine Hydrochloride

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
2.1.2 InChI
InChI=1S/C17H21NO4.ClH/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;1H
2.1.3 InChI Key
PIQVDUKEQYOJNR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Cocaine Muriate

2. Mls001048924

3. Schembl186756

4. Chembl1874133

5. Akos027446592

6. Smr000387112

7. 1089688-45-8

2.2.2 Other Synonyms

1. Sal De Merck

2. Unii-xh8t8t6wzh

3. Cocaine N-oxide

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 339.8 g/mol
Molecular Formula C17H22ClNO4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass339.1237359 g/mol
Monoisotopic Mass339.1237359 g/mol
Topological Polar Surface Area55.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity432
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

DRUG PRODUCT COMPOSITIONS

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DOSAGE - SOLUTION;NASAL - 4%

USFDA APPLICATION NUMBER - 209575

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DOSAGE - SOLUTION;NASAL - 4%

USFDA APPLICATION NUMBER - 209963

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