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Cocaine
CAS: 50-36-2 | C17H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-36-2
Molecular Formula:
C17H21NO4
Molecular Mass:
303.36 g/mol
Names and Synonyms:
Cocaine
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2R,3S,5S)-
1αH,5αH-Tropane-2β-carboxylic acid, 3β-hydroxy-, methyl ester, benzoate (ester)
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, [1R-(exo,exo)]-
Benzoylmethylecgonine
2β-Carbomethoxy-3β-(benzoyloxy)tropane
Cocaine
l-Cocaine
Ecgonine methyl ester benzoate (ester)
3β-Hydroxy-2β-tropanecarboxylic acid methyl ester benzoate (ester)
(-)-Cocaine
Neurocaine
Cocain
L-Cocaine
(R)-Cocaine
(R)-(-)-Cocaine
Identifiers:
SMILES:
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
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
Key Properties
Boiling Point
187 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
98 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.36 g/mol | CAS Common Chemistry |
| 303.35800000000006 g/mol | RDKit | |
| 303.14705815200006 g/mol | RDKit | |
| Boiling Point | 187 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC2N(C)C(CC2)C1C(=O)OC)C=3C=CC=CC3 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | Cocaine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| LogP | 1.8677 | RDKit |
| Molar Refractivity | 80.34150000000005 | RDKit |
