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(+)-Cocaine Hydrochloride

CAT: 0572-TRC-C633475-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C633475-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
113775-05-6
Synonyms
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, hydrochloride, [1S-(exo,exo)]
Hazard Statement
Toxic if swallowed; UN number: UN1544; Packing Group: III
Smiles
COC([C@H]1[C@@]2([H])N([C@@](CC2)([H])C[C@H]1OC(C3=CC=CC=C3)=O)C)=O.Cl
Molecular Formula
C17H22ClNO4
Molecular Weight
339.81
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/t12-,13+,14-,15+;/m1./s1
Additionnal Information
IUPAC name: methyl (1S,2S,3R,5R)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
Shipping Conditions
Room Temperature

Chemical Information

(+)-Cocaine Hydrochloride
CAS Number113775-05-6
PubChem CID644270
IUPAC Namemethyl (1S,2S,3R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
Molecular FormulaC17H22ClNO4
Molecular Weight339.8
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity432
SMILES
CN1[C@@H]2CC[C@H]1[C@@H]([C@@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC.Cl
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/t12-,13+,14-,15+;/m1./s1
InChIKey
PIQVDUKEQYOJNR-KOVRDVONSA-N
Chemical Structure
2D Structure
2D structure of (+)-Cocaine Hydrochloride
CAS: 113775-05-6
CID: 644270
Formula: C17H22ClNO4
MW: 339.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight339.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass339.1237359
Monoisotopic Mass339.1237359
Topological Polar Surface Area55.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity432
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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