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681126-45-4 molecular structure
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6-bromo-4-methyl-1,3-benzothiazol-2-amine

ChemBase ID: 308362
Molecular Formular: C8H7BrN2S
Molecular Mass: 243.12358
Monoisotopic Mass: 241.95133123
SMILES and InChIs

SMILES:
n1c(sc2c1c(cc(c2)Br)C)N
Canonical SMILES:
Brc1cc(C)c2c(c1)sc(n2)N
InChI:
InChI=1S/C8H7BrN2S/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3,(H2,10,11)
InChIKey:
CQNDRYGENLEDAA-UHFFFAOYSA-N

Cite this record

CBID:308362 http://www.chembase.cn/molecule-308362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-4-methyl-1,3-benzothiazol-2-amine
IUPAC Traditional name
6-bromo-4-methyl-1,3-benzothiazol-2-amine
Synonyms
6-bromo-4-methyl-1,3-benzothiazol-2-amine
CAS Number
681126-45-4
MDL Number
MFCD09475492

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1916614  LogD (pH = 7.4) 3.2501662 
Log P 3.25097  Molar Refractivity 53.9664 cm3
Polarizability 21.28604 Å3 Polar Surface Area 38.91 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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