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155059-42-0 molecular structure
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(2Z)-but-2-enedioic acid (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(4-chlorophenoxy)butanoate

ChemBase ID: 132560
Molecular Formular: C22H28ClNO7
Molecular Mass: 453.91322
Monoisotopic Mass: 453.15542992
SMILES and InChIs

SMILES:
CCC(C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)N2C)Oc1ccc(cc1)Cl.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
OC(=O)/C=C\C(=O)O.CCC(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)Oc1ccc(cc1)Cl
InChI:
InChI=1S/C18H24ClNO3.C4H4O4/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2;5-3(6)1-2-4(7)8/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,16+,17?;
InChIKey:
BHXGTFUQDGMXHA-PMVATAOKSA-N

Cite this record

CBID:132560 http://www.chembase.cn/molecule-132560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(4-chlorophenoxy)butanoate
IUPAC Traditional name
maleic acid (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-(4-chlorophenoxy)butanoate
Synonyms
SM21
Tropine 2-(4-chlorophenoxy)butanoate maleate salt
CAS Number
155059-42-0
MDL Number
MFCD00672642
PubChem SID
162226837
PubChem CID
11576088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T7681 external link Add to cart Please log in.
Data Source Data ID
PubChem 11576088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3355786  LogD (pH = 7.4) 1.7099366 
Log P 3.686921  Molar Refractivity 89.5301 cm3
Polarizability 35.80505 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T7681 external link
Biochem/physiol Actions
Potent analgesic. Causes increased release of acetylcholine at central muscarinic synapses.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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