Home > Compound List > Compound details
899897-21-3 molecular structure
click picture or here to close

methyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate

ChemBase ID: 77651
Molecular Formular: C6H6BrNO2S
Molecular Mass: 236.08634
Monoisotopic Mass: 234.93026144
SMILES and InChIs

SMILES:
n1c(C)sc(c1C(=O)OC)Br
Canonical SMILES:
COC(=O)c1nc(sc1Br)C
InChI:
InChI=1S/C6H6BrNO2S/c1-3-8-4(5(7)11-3)6(9)10-2/h1-2H3
InChIKey:
FINAXYSMTLVVOE-UHFFFAOYSA-N

Cite this record

CBID:77651 http://www.chembase.cn/molecule-77651.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
IUPAC Traditional name
methyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
Synonyms
5-Bromo-4-(methoxycarbonyl)-2-methyl-1,3-thiazole
Methyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
CAS Number
899897-21-3
MDL Number
MFCD09265508
PubChem SID
162042523
PubChem CID
16427155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR15542 external link Add to cart Please log in.
Data Source Data ID
PubChem 16427155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8791785  LogD (pH = 7.4) 1.8791792 
Log P 1.8791792  Molar Refractivity 44.1431 cm3
Polarizability 17.50221 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Keep Cold 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