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76822-34-9 molecular structure
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(1R,2S,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2,3-dihydroxy-2-phenylpropanoate hydrobromide

ChemBase ID: 132230
Molecular Formular: C17H22BrNO5
Molecular Mass: 400.26428
Monoisotopic Mass: 399.06813481
SMILES and InChIs

SMILES:
CN1[C@H]2CC(C[C@@H]1[C@H]1[C@H]2O1)OC(=O)C(CO)(c1ccccc1)O.Br
Canonical SMILES:
OCC(c1ccccc1)(C(=O)OC1C[C@@H]2N([C@H](C1)[C@H]1[C@H]2O1)C)O.Br
InChI:
InChI=1S/C17H21NO5.BrH/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10;/h2-6,11-15,19,21H,7-9H2,1H3;1H/t11?,12-,13+,14-,15-,17?;/m0./s1
InChIKey:
GJPDCORRBGIJOP-KCVSNGDFSA-N

Cite this record

CBID:132230 http://www.chembase.cn/molecule-132230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2,3-dihydroxy-2-phenylpropanoate hydrobromide
IUPAC Traditional name
(1R,2S,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2,3-dihydroxy-2-phenylpropanoate hydrobromide
Synonyms
Anisodine hydrobromide
樟柳碱 氢溴酸盐
CAS Number
76822-34-9
MDL Number
MFCD00078783
PubChem SID
24890542
162226507
PubChem CID
71306882

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
A1413 external link Add to cart Please log in.
Data Source Data ID
PubChem 71306882 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.963608  H Acceptors
H Donor LogD (pH = 5.5) -1.161239 
LogD (pH = 7.4) 0.17056054  Log P 0.30343464 
Molar Refractivity 80.9673 cm3 Polarizability 32.65876 Å3
Polar Surface Area 82.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
CY1633382 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1544 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
26-36 expand Show data source
RID/ADR
UN 1544 6.1/PG 3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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