Home > Compound List > Compound details
107188-92-1 molecular structure
click picture or here to close

5-bromo-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,3-dimethoxybenzamide hydrobromide

ChemBase ID: 168994
Molecular Formular: C16H24Br2N2O3
Molecular Mass: 452.18136
Monoisotopic Mass: 450.01536664
SMILES and InChIs

SMILES:
C1C[C@H](N(C1)CC)CNC(=O)c1c(c(cc(c1)Br)OC)OC.Br
Canonical SMILES:
CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(c1OC)OC.Br
InChI:
InChI=1S/C16H23BrN2O3.BrH/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3;/h8-9,12H,4-7,10H2,1-3H3,(H,18,20);1H/t12-;/m0./s1
InChIKey:
AOEBIEBXGASRIN-YDALLXLXSA-N

Cite this record

CBID:168994 http://www.chembase.cn/molecule-168994.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,3-dimethoxybenzamide hydrobromide
IUPAC Traditional name
5-bromo-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,3-dimethoxybenzamide hydrobromide
Synonyms
(S)-5-Bromo-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2,3-dimethoxybenzamide Monohydrobromide
Isoremoxipride Hydrobromide
FLB 457 Hydrobromide
CAS Number
107188-92-1
PubChem SID
162263126
PubChem CID
46781582

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F375000 external link Add to cart
PubChem 46781582 external link
Data Source Data ID Price
TRC
F375000 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781582 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.474005  H Acceptors
H Donor LogD (pH = 5.5) -0.5202022 
LogD (pH = 7.4) 1.233687  Log P 2.3419893 
Molar Refractivity 90.5612 cm3 Polarizability 34.69842 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
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F375000 external link
Potential antipsychotic agent; antidopaminergic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hoegberg, T., et al.: J. Med. Chem., 33, 2305 (1990)
  • • 3) Glase, S., et al.: J. Med. Chem., 40, 1771 (1990)
  • • Hansch, C., et al.: Bioorg. Med. Chem., 11, 2075 (1990)
  • • Kulkarni, S., et al.: J. Med. Chem., 47, 3388 (1990)
  • • Verma, R., et al.: Bioorg. Med. Che
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle