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22514-58-5 molecular structure
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2-bromo-1,3-benzothiazole-6-carboxylic acid

ChemBase ID: 66699
Molecular Formular: C8H4BrNO2S
Molecular Mass: 258.09186
Monoisotopic Mass: 256.91461137
SMILES and InChIs

SMILES:
s1c(nc2c1cc(cc2)C(=O)O)Br
Canonical SMILES:
Brc1nc2c(s1)cc(cc2)C(=O)O
InChI:
InChI=1S/C8H4BrNO2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H,11,12)
InChIKey:
ICKXPLAJDFRFME-UHFFFAOYSA-N

Cite this record

CBID:66699 http://www.chembase.cn/molecule-66699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1,3-benzothiazole-6-carboxylic acid
IUPAC Traditional name
2-bromo-1,3-benzothiazole-6-carboxylic acid
Synonyms
2-Bromo-6-benzothiazolecarboxylic acid
CAS Number
22514-58-5
MDL Number
MFCD09266217
PubChem SID
162032436
PubChem CID
45789628

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6169324  H Acceptors
H Donor LogD (pH = 5.5) 0.956044 
LogD (pH = 7.4) -0.50195456  Log P 2.8351219 
Molar Refractivity 52.0097 cm3 Polarizability 20.973614 Å3
Polar Surface Area 50.19 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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