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6533-68-2 molecular structure
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(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate trihydrate hydrobromide

ChemBase ID: 130861
Molecular Formular: C17H28BrNO7
Molecular Mass: 438.31072
Monoisotopic Mass: 437.10491424
SMILES and InChIs

SMILES:
CN1[C@H]2C[C@H](C[C@@H]1[C@H]1[C@@H]2O1)OC(=O)[C@H](CO)c1ccccc1.O.O.O.Br
Canonical SMILES:
OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C.O.O.O.Br
InChI:
InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11-,12-,13-,14+,15-,16+;;;;/m1..../s1
InChIKey:
LACQPOBCQQPVIT-SEYKEWMNSA-N

Cite this record

CBID:130861 http://www.chembase.cn/molecule-130861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate trihydrate hydrobromide
IUPAC Traditional name
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate trihydrate hydrobromide
Synonyms
Scopolamine hydrobromide
(-)-Scopolamine hydrobromide trihydrate
(-)-东莨菪碱 氢溴酸盐 三水合物
天仙子碱 氢溴酸盐
莨菪胺
东莨菪碱 氢溴酸盐
(-)-东莨菪碱 氢溴酸盐 三水合物
CAS Number
6533-68-2
MDL Number
MFCD00150066
Beilstein Number
6100669
PubChem SID
24277871
24899453
162225139
PubChem CID
20055509

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20055509 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.14574  H Acceptors
H Donor LogD (pH = 5.5) -0.56972116 
LogD (pH = 7.4) 0.7621961  Log P 0.8949523 
Molar Refractivity 79.7213 cm3 Polarizability 32.014694 Å3
Polar Surface Area 62.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble50 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
Melting Point
195-199 °C (dry matter)(lit.) expand Show data source
Optical Rotation
[α]25/D -24 to -26°, c = 5 in H2O(lit.) expand Show data source
RTECS
YM4730000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1544 expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
26/27/28 expand Show data source
Safety Statements
25-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H310-H330 expand Show data source
GHS Precautionary statements
P260-P264-P280-P284-P301 + P310-P302 + P350 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1544 6.1/PG 3 expand Show data source
Gene Information
human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Suitability
meets USP testing specifications expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S1875 external link
Biochem/physiol Actions
竞争性非选择性毒蕈碱型乙酰胆碱拮抗剂。东莨菪碱所致的实验室动物记忆障碍是常用的记忆缺陷模型。
Sigma Aldrich - S104 external link
Biochem/physiol Actions
竞争性非选择性毒蕈碱型乙酰胆碱拮抗剂。东莨菪碱所致的实验室动物记忆障碍是常用的记忆缺陷模型。
Sigma Aldrich - S0929 external link
Biochem/physiol Actions
竞争性非选择性毒蕈碱型乙酰胆碱拮抗剂。东莨菪碱所致的实验室动物记忆障碍是常用的记忆缺陷模型。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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