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1187928-41-1 molecular structure
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methyl 6-bromo-1,3-benzothiazole-2-carboxylate

ChemBase ID: 294740
Molecular Formular: C9H6BrNO2S
Molecular Mass: 272.11844
Monoisotopic Mass: 270.93026144
SMILES and InChIs

SMILES:
COC(=O)c1nc2c(s1)cc(Br)cc2
Canonical SMILES:
COC(=O)c1nc2c(s1)cc(cc2)Br
InChI:
InChI=1S/C9H6BrNO2S/c1-13-9(12)8-11-6-3-2-5(10)4-7(6)14-8/h2-4H,1H3
InChIKey:
YYRMISDDHIOACX-UHFFFAOYSA-N

Cite this record

CBID:294740 http://www.chembase.cn/molecule-294740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-bromo-1,3-benzothiazole-2-carboxylate
IUPAC Traditional name
methyl 6-bromo-1,3-benzothiazole-2-carboxylate
Synonyms
Methyl 6-bromobenzo[d]thiazole-2-carboxylate
CAS Number
1187928-41-1
MDL Number
MFCD12913873
PubChem SID
180680271
PubChem CID
53408396

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215073 Please log in.
Data Source Data ID
PubChem 53408396 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.063246  LogD (pH = 7.4) 3.0632463 
Log P 3.0632463  Molar Refractivity 56.254 cm3
Polarizability 22.941994 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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