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944887-82-5 molecular structure
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5-bromo-6-methyl-1,3-benzothiazol-2-amine

ChemBase ID: 308403
Molecular Formular: C8H7BrN2S
Molecular Mass: 243.12358
Monoisotopic Mass: 241.95133123
SMILES and InChIs

SMILES:
n1c(sc2c1cc(c(c2)C)Br)N
Canonical SMILES:
Nc1sc2c(n1)cc(c(c2)C)Br
InChI:
InChI=1S/C8H7BrN2S/c1-4-2-7-6(3-5(4)9)11-8(10)12-7/h2-3H,1H3,(H2,10,11)
InChIKey:
LHFKOJQPISWLAY-UHFFFAOYSA-N

Cite this record

CBID:308403 http://www.chembase.cn/molecule-308403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-methyl-1,3-benzothiazol-2-amine
IUPAC Traditional name
5-bromo-6-methyl-1,3-benzothiazol-2-amine
Synonyms
5-bromo-6-methyl-1,3-benzothiazol-2-amine
CAS Number
944887-82-5
MDL Number
MFCD09755111

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) 3.2109487  LogD (pH = 7.4) 3.2504404 
Log P 3.25097  Molar Refractivity 53.9664 cm3
Polarizability 21.285501 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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