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1216671-97-4 molecular structure
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2-amino-5-bromo-1,3-benzothiazol-3-ium-3-olate

ChemBase ID: 67850
Molecular Formular: C7H5BrN2OS
Molecular Mass: 245.0964
Monoisotopic Mass: 243.93059579
SMILES and InChIs

SMILES:
s1c([n+](c2c1ccc(c2)Br)[O-])N
Canonical SMILES:
Brc1ccc2c(c1)[n+]([O-])c(s2)N
InChI:
InChI=1S/C7H5BrN2OS/c8-4-1-2-6-5(3-4)10(11)7(9)12-6/h1-3H,9H2
InChIKey:
KTVNYDWODUJVQK-UHFFFAOYSA-N

Cite this record

CBID:67850 http://www.chembase.cn/molecule-67850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-bromo-1,3-benzothiazol-3-ium-3-olate
IUPAC Traditional name
2-amino-5-bromo-1,3-benzothiazol-3-ium-3-olate
Synonyms
2-Amino-5-bromobenzothiazole 3-oxide
2-Amino-5-bromobenzo[d]thiazole 3-oxide
CAS Number
1216671-97-4
MDL Number
MFCD12406142
PubChem SID
162033585
PubChem CID
52987635

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52987635 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.484726  H Acceptors
H Donor LogD (pH = 5.5) 2.0672524 
LogD (pH = 7.4) 2.0672526  Log P 2.0672526 
Molar Refractivity 62.1672 cm3 Polarizability 20.11841 Å3
Polar Surface Area 52.96 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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