(S)-(+)-Cocaine
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Basic information
- CAS
47195-07-3- Standard SMILES
COC(=O)[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2C- InChIKey
ZPUCINDJVBIVPJ-BARDWOONSA-N- Molecular formula
- C17H21NO4
- Average molar mass
- 303.35 g/mol
- Monoisotopic mass
- 303.14705815
Names & identifiers
- Preferred name
- (S)-(+)-Cocaine
- IUPAC
- methyl (1S,2S,3R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
- English name
- d-Cocaine
- Molecular formula
- C17H21NO4
- Molecular weight
- 303.35
Names & synonyms
(S)-(+)-CocaineDTXSID20903443RefChem:1051133DTXCID401768671(+)Cocained-Cocaine47195-07-3methyl (1S,2S,3R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylateMethyl (1S-(exo,exo))-3-(benzoyloxy)-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylate8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1S-(exo,exo))-(+)-CocaineSCHEMBL30262869
Show more names
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, [1S-(exo,exo)]-
methyl (1S,2S,3R,5R)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1S,2S,3R,5R)-8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1S,2S,3R,5R)- (9CI)
Database identifiers
- CAS
47195-07-3- PubChem CID
- 644017
- DTXSID
DTXSID20903443- Nikkaji
- J468.371D
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 432
Physicochemical properties
- Melting point
- 93 · 93-94 °C
- Boiling point
- 395.2 · 395.2±42.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 8.97 · 8.97±0.60(Predicted)
- Dielectric constant
- 3.1 · 3.1(Ambient)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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