Basic information
- CAS
6191-56-6- Standard SMILES
CC(=O)Oc1ccc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3- InChIKey
PJAGGJPKGNYFJH-QGZVFWFLSA-N- Molecular formula
- C21H21NO4
- Average molar mass
- 351.4 g/mol
- Monoisotopic mass
- 351.14705815
Names & identifiers
- Preferred name
- Apomorphine Diacetate
- IUPAC
- [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate
- English name
- 5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-10,11-diol diacetate
- Molecular formula
- C21H21NO4
- Molecular weight
- 351.4
Names & synonyms
Apomorphine diacetateDiacetylapomorphineUNII-1USW70QZGV1USW70QZGV6191-56-6DTXSID402109446a-beta-Apomorphine-10,11-diol, diacetate (ester)(R)-5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo(de,g)quinoline-10,11-diol diacetate (ester)APOMORPHINE DIACETATE (ESTER) [MI]4H-Dibenzo(de,g)quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl-, diacetate (ester), (R)-6A.BETA.-APORPHINE-10,11-DIOL DIACETATE (ESTER)(6AR)-5,6,6A,7-TETRAHYDRO-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-10,11-DIOL DIACETATE (ESTER)
Show more names
RS RMA03401Diacetate (ester)Apomorphine diacetate-13C-d3Apomorphine Impurity 17 (Apomorphine Diacetate)5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-10,11-diol diacetate4H-Dibenzo[de,g]quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl-, 10,11-diacetate, (6aR)-
RefChem:113483DTXCID70133435APOMORPHINE DIACETATE (ESTER)6a-Beta-Aporphine-10,11-Diol Diacetate (Ester)6ABETA-APORPHINE-10,11-DIOL DIACETATE (ESTER)6a-beta-Apomorphine-10,11-diol, diacetate (ester) (8CI)CHEMBL3276140SCHEMBL584926
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 564
Experimental & physicochemical properties
LogP1.28
Physicochemical properties
- Melting point
- 127 · 127-128°
- alpha
- 24 · D24 -88° (c = 1.12 in 0.1N HCl)
- Boiling point
- 501.9 · 501.9±50.0 °C(Predicted)
- Density
- 1.237 · 1.237±0.06 g/cm3(Predicted)
- pka
- 7.71 · 7.71±0.20(Predicted)
- FDA UNII
- 1 USW70QZGV · 1USW70QZGV
Chemistry & industry
Suppliers3 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 18012923235 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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