Home > Compound List > Compound details
1187830-80-3 molecular structure
click picture or here to close

3-{2-bromoimidazo[2,1-b][1,3]thiazol-6-yl}propanoic acid hydrochloride

ChemBase ID: 64883
Molecular Formular: C8H8BrClN2O2S
Molecular Mass: 311.58332
Monoisotopic Mass: 309.91783819
SMILES and InChIs

SMILES:
s1c(cn2c1nc(c2)CCC(=O)O)Br.Cl
Canonical SMILES:
OC(=O)CCc1cn2c(n1)sc(c2)Br.Cl
InChI:
InChI=1S/C8H7BrN2O2S.ClH/c9-6-4-11-3-5(1-2-7(12)13)10-8(11)14-6;/h3-4H,1-2H2,(H,12,13);1H
InChIKey:
KMDHBXXAOXPFIC-UHFFFAOYSA-N

Cite this record

CBID:64883 http://www.chembase.cn/molecule-64883.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-bromoimidazo[2,1-b][1,3]thiazol-6-yl}propanoic acid hydrochloride
IUPAC Traditional name
3-{2-bromoimidazo[2,1-b][1,3]thiazol-6-yl}propanoic acid hydrochloride
Synonyms
3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride
CAS Number
1187830-80-3
MDL Number
MFCD11109476
PubChem SID
162030622
PubChem CID
45480273

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45480273 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8622568  H Acceptors
H Donor LogD (pH = 5.5) -0.61581457 
LogD (pH = 7.4) -1.992114  Log P 0.29573667 
Molar Refractivity 65.7799 cm3 Polarizability 21.180773 Å3
Polar Surface Area 54.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle