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101303-98-4(anhydrous) molecular structure
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4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}-5-chloro-2-methoxybenzamide hydrate hydrochloride

ChemBase ID: 155054
Molecular Formular: C15H23Cl2N3O3
Molecular Mass: 364.26742
Monoisotopic Mass: 363.11164697
SMILES and InChIs

SMILES:
COc1c(cc(c(c1)N)Cl)C(=O)NC1[C@H]2CCN(C1)CC2.O.Cl
Canonical SMILES:
COc1cc(N)c(cc1C(=O)NC1CN2CC[C@H]1CC2)Cl.O.Cl
InChI:
InChI=1S/C15H20ClN3O2.ClH.H2O/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19;;/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20);1H;1H2
InChIKey:
NPXXKMBXEODDAF-UHFFFAOYSA-N

Cite this record

CBID:155054 http://www.chembase.cn/molecule-155054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}-5-chloro-2-methoxybenzamide hydrate hydrochloride
IUPAC Traditional name
zacopride hydrate hydrochloride
Synonyms
4-Amino-N-1-azabicyclo[2.2.2]oct-3-yl-5-chloro-2-methoxybenzamide hydrochloride hydrate
Zacopride hydrochloride hydrate
CAS Number
101303-98-4(anhydrous)
MDL Number
MFCD20488057
PubChem SID
162249192
PubChem CID
19849157

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
SML0081 external link Add to cart Please log in.
Data Source Data ID
PubChem 19849157 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.591333  H Acceptors
H Donor LogD (pH = 5.5) -1.2240837 
LogD (pH = 7.4) 0.5038138  Log P 1.0406586 
Molar Refractivity 83.9718 cm3 Polarizability 31.678123 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: ≥10 mg/mL expand Show data source
Apperance
white to tan powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C15H20ClN3O2 · HCl · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - SML0081 external link
Biochem/physiol Actions
Zacopride is a sub-nanomolar antagonist of the serotonin 5-HT3 receptor that also displays agonist-like activity against 5-HT4 receptors. It is a potent anxiolytic in animal models, and also has strong antiemetic effects, and also increases aldosterone levels via activation of 5-HT4 receptor in the adrenal glands.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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