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51-56-9 molecular structure
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(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate hydrobromide

ChemBase ID: 312949
Molecular Formular: C16H22BrNO3
Molecular Mass: 356.25478
Monoisotopic Mass: 355.07830557
SMILES and InChIs

SMILES:
[C@@H]1(C[C@@H]2N([C@H](C1)CC2)C)OC(=O)C(c1ccccc1)O.Br
Canonical SMILES:
OC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C.Br
InChI:
InChI=1S/C16H21NO3.BrH/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;/h2-6,12-15,18H,7-10H2,1H3;1H/t12-,13+,14+,15?;
InChIKey:
DWSGTFTVBLXELC-RDYJJYPNSA-N

Cite this record

CBID:312949 http://www.chembase.cn/molecule-312949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate hydrobromide
IUPAC Traditional name
homotropine hydrobromide
Synonyms
Homatropine Bromide
CAS Number
51-56-9

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S4025 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.992152  H Acceptors
H Donor LogD (pH = 5.5) -1.757473 
LogD (pH = 7.4) -0.38312137  Log P 1.5938674 
Molar Refractivity 75.8054 cm3 Polarizability 30.19051 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
AChR expand Show data source
Salt Data
Bromide expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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