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162104292 molecular structure
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2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide

ChemBase ID: 72411
Molecular Formular: C12H13BrN2OS
Molecular Mass: 313.21342
Monoisotopic Mass: 311.99319605
SMILES and InChIs

SMILES:
c1(nc2c(s1)cc(cc2)C)NC(=O)C(Br)CC
Canonical SMILES:
CCC(C(=O)Nc1nc2c(s1)cc(cc2)C)Br
InChI:
InChI=1S/C12H13BrN2OS/c1-3-8(13)11(16)15-12-14-9-5-4-7(2)6-10(9)17-12/h4-6,8H,3H2,1-2H3,(H,14,15,16)
InChIKey:
UKZCKRVCXRUMEH-UHFFFAOYSA-N

Cite this record

CBID:72411 http://www.chembase.cn/molecule-72411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
IUPAC Traditional name
2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
Synonyms
2-Bromo-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
PubChem SID
162104292
PubChem CID
17244657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
078035 external link Add to cart Please log in.
Data Source Data ID
PubChem 17244657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.580702  H Acceptors
H Donor LogD (pH = 5.5) 4.3629756 
LogD (pH = 7.4) 4.362707  Log P 4.3629794 
Molar Refractivity 73.2608 cm3 Polarizability 28.637138 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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