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73220-03-8 molecular structure
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3-bromo-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide hydrochloride

ChemBase ID: 177393
Molecular Formular: C16H24BrClN2O3
Molecular Mass: 407.73036
Monoisotopic Mass: 406.06588232
SMILES and InChIs

SMILES:
C1C[C@H](N(C1)CC)CNC(=O)c1c(ccc(c1OC)Br)OC.Cl
Canonical SMILES:
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(c1OC)Br.Cl
InChI:
InChI=1S/C16H23BrN2O3.ClH/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3;/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20);1H/t11-;/m0./s1
InChIKey:
WCPXLMIPGMFZMY-MERQFXBCSA-N

Cite this record

CBID:177393 http://www.chembase.cn/molecule-177393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide hydrochloride
IUPAC Traditional name
remoxipride hydrochloride
Synonyms
3-Bromo-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2,6-dimethoxybenzamide Hydrochloride
(-)-Remoxipride Hydrochloride
Remoxipride Hydrochloride
(-)-FLA 731
A 33547
A 33547 Hydrochloride
FLA 731
(-)-FLA 73
Roxiam
(S)-Remoxipride Hydrochloride
CAS Number
73220-03-8
PubChem SID
164233303
PubChem CID
15565709

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC R143700 external link Add to cart
PubChem 15565709 external link
Data Source Data ID Price
TRC
R143700 external link Add to cart Please log in.
Data Source Data ID
PubChem 15565709 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.061707  H Acceptors
H Donor LogD (pH = 5.5) -0.46103978 
LogD (pH = 7.4) 1.3025001  Log P 2.3419893 
Molar Refractivity 90.5612 cm3 Polarizability 34.70597 Å3
Polar Surface Area 50.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - R143700 external link
Specific dopamine D2-receptor antagonist. Antipsychotic.

REFERENCES

REFERENCES

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  • • Ogren, S.O., et al.: Eur. J. Pharmacol., 102, 459 (1984)
  • • Dubin, A., et al.: J. Biomol. Screen., 10, 168 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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