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132-17-2 molecular structure
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(1R,3R,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid

ChemBase ID: 312764
Molecular Formular: C22H29NO4S
Molecular Mass: 403.53496
Monoisotopic Mass: 403.18172941
SMILES and InChIs

SMILES:
C1C[C@@H]2C[C@@H](C[C@H]1N2C)OC(c1ccccc1)c1ccccc1.CS(=O)(=O)O
Canonical SMILES:
CS(=O)(=O)O.CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+;
InChIKey:
CPFJLLXFNPCTDW-BWSPSPBFSA-N

Cite this record

CBID:312764 http://www.chembase.cn/molecule-312764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3R,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid
IUPAC Traditional name
benzatropina; methanesulfonic acid
Synonyms
Benztropine mesylate
CAS Number
132-17-2

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S3163 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.79359984  LogD (pH = 7.4) 2.0576518 
Log P 4.1854005  Molar Refractivity 94.2404 cm3
Polarizability 37.30829 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Histamine Receptor expand Show data source
Salt Data
Mesylate expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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