Basic information
- CAS
64069-63-2- Standard SMILES
CN1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12- InChIKey
STECJAGHUSJQJN-WGGGBPLMSA-N- Molecular formula
- C17H21NO4
- Average molar mass
- 303.35 g/mol
- Monoisotopic mass
- 303.14705815
Overview
See also: Scopolamine (annotation moved to); Scopolamine Hydrobromide (annotation moved to); Scopoline (annotation moved to) ... View More ...
Names & identifiers
- Preferred name
- Npc248142
- IUPAC
- [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate
- English name
- (R)-α-(Hydroxymethyl)benzeneacetic acid (1β,2α,4α,5β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7α-yl ester
- Molecular formula
- C17H21NO4
- Molecular weight
- 303.35
Names & synonyms
RefChem:1092959Npc248142(+)-Scopolamine64069-63-2(+)-Hyoscined-Scopolamine(R)-(+)-HyoscineSCHEMBL36992SCHEMBL27771164SCHEMBL29390687DTXSID90110061Scopolamine N-Oxide Impurity 24
Show more names
Scopolamine ImpurityScopolamine Impurity 1 (R-Isomer)Scopolamine Impurity 1 (R- omer)HCl(R)-α-(Hydroxymethyl)benzeneacetic acid (1β,2α,4α,5β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7α-yl esterBenzeneacetic acid, α-(hydroxymethyl)-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (αR)-
Scopolamine Impurity 16(R-Isomer)(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2R)-3-hydroxy-2-phenylpropanoate(1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (R)-3-hydroxy-2-phenylpropanoate[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 62.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 418
Physicochemical properties
- Boiling point
- 460.313 · 460.313±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.313 · 1.313±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.111 · 14.111±0.10(predicted)
Chemistry & industry
Suppliers6 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 18012923235 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
广州奥司汀生物技术有限公司15918640830 13268843209 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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