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76996-16-2 molecular structure
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4-bromo-6-methyl-1,3-benzothiazol-2-amine

ChemBase ID: 308469
Molecular Formular: C8H7BrN2S
Molecular Mass: 243.12358
Monoisotopic Mass: 241.95133123
SMILES and InChIs

SMILES:
n1c2c(sc1N)cc(cc2Br)C
Canonical SMILES:
Cc1cc(Br)c2c(c1)sc(n2)N
InChI:
InChI=1S/C8H7BrN2S/c1-4-2-5(9)7-6(3-4)12-8(10)11-7/h2-3H,1H3,(H2,10,11)
InChIKey:
PBKFYZMSNJCLOA-UHFFFAOYSA-N

Cite this record

CBID:308469 http://www.chembase.cn/molecule-308469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-6-methyl-1,3-benzothiazol-2-amine
IUPAC Traditional name
4-bromo-6-methyl-1,3-benzothiazol-2-amine
Synonyms
4-bromo-6-methyl-1,3-benzothiazol-2-amine
CAS Number
76996-16-2
MDL Number
MFCD02664332

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2392015  LogD (pH = 7.4) 3.2508194 
Log P 3.25097  Molar Refractivity 53.9664 cm3
Polarizability 21.2933 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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