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769-20-0 molecular structure
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7-bromo-1,3-benzothiazol-6-amine

ChemBase ID: 67934
Molecular Formular: C7H5BrN2S
Molecular Mass: 229.097
Monoisotopic Mass: 227.93568117
SMILES and InChIs

SMILES:
s1cnc2c1c(c(cc2)N)Br
Canonical SMILES:
Nc1ccc2c(c1Br)scn2
InChI:
InChI=1S/C7H5BrN2S/c8-6-4(9)1-2-5-7(6)11-3-10-5/h1-3H,9H2
InChIKey:
NXVRHVCMVAAPCY-UHFFFAOYSA-N

Cite this record

CBID:67934 http://www.chembase.cn/molecule-67934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-1,3-benzothiazol-6-amine
IUPAC Traditional name
7-bromo-1,3-benzothiazol-6-amine
Synonyms
6-Amino-7-bromobenzothiazole
CAS Number
769-20-0
MDL Number
MFCD03426350
PubChem SID
162033669
PubChem CID
4712620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4712620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0527039  LogD (pH = 7.4) 2.0532908 
Log P 2.0532985  Molar Refractivity 49.4519 cm3
Polarizability 19.553328 Å3 Polar Surface Area 38.91 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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