Apocodeine
Basic information
- CAS
641-36-1- Standard SMILES
COc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3- InChIKey
DZUOQMBJJSBONO-CQSZACIVSA-N- Molecular formula
- C18H19NO2
- Average molar mass
- 281.3 g/mol
- Monoisotopic mass
- 281.14157885
Overview
monomethyl ether of apomorphine; used as expectorant, hypnotic, & cathartic; RN refers to (R)-isomer; structure
Names & identifiers
- Preferred name
- Apocodeine
- IUPAC
- (6aR)-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
- English name
- R(-)-apocodeine hydrochloride
- Molecular formula
- C18H19NO2
- Molecular weight
- 281.35
Names & synonyms
Apocodeine641-36-1OBF8X37Y5WDTXSID901016508RefChem:916060DTXCID901474697APOCIDEINER-(-)-Apocodeine(6aR)-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-olCHEMBL154709ApocodeinApocodeine HCl
Show more names
10-methoxy-6a-beta-aporphin-11-oR(-)-10-Methoxy-11-hydroxyaporphineR(-)-APOCODEINE HYDROCHLORIDE DOPAMINE A GONISTg)quinolin-11-ol,5,6,6a,7-tetrahydro-10-methoxy-6-methyl-4h-dibenzo(d(r)(6aR)-5,6,6a,7-Tetrahydro-10-methoxy-6-methyl-4H-dibenzo[de,g]quinolin-11-ol4H-Dibenzo[de,g]quinolin-11-ol, 5,6,6a,7-tetrahydro-10-methoxy-6-methyl-, (6aR)-
4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-10-methoxy-6-methyl-, (R)-(CI)R-(-)-Apocodeine (1.0mg/ml in Acetonitrile)UNII-OBF8X37Y5WBRN 0032938(6AR)-10-METHOXY-6-METHYL-5,6,6A,7-TETRAHYDRO-4H-DIBENZO(DE,G)QUINOLIN-11-OL6a.beta.-Aporphin-11-ol, 10-methoxy-APOCODEINE [MI](-)-APOCODEINE
Database identifiers
- CAS
641-36-1- PubChem CID
- 12545
- DTXSID
DTXSID901016508- ChEMBL
CHEMBL154709- UNII
- OBF8X37Y5W
- Nikkaji
- J82.242F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 387
Experimental & physicochemical properties
LogP3.29
Physicochemical properties
- Melting point
- 124 ° · 124° (dry)
- alpha
- 24 · D24 -97° (c = 0.45)
- Boiling point
- 424.01 °C · 424.01°C (rough estimate)
- Density
- 1.1236 · 1.1236 (rough estimate)
- refractive index
- 1.51 · 1.5100 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- 2 O: · H2O: soluble
- form
- solid
- pka
- 9.6 · 9.60±0.20(Predicted)
- color
- off-white
- FDA UNII
- 8 X37Y5W · OBF8X37Y5W
- WGK Germany
- 3 · 3
- RTECS
- 1045000 · CE1045000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- CE1045000
Chemistry & industry
Applications
UsesA metabolite of Apomorphine (A727500). Dopamine receptor agonist. Emetic.
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Compound notes
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