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943735-44-2 molecular structure
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dibromo-1,3-thiazole-4-carboxylic acid

ChemBase ID: 117524
Molecular Formular: C4HBr2NO2S
Molecular Mass: 286.92924
Monoisotopic Mass: 284.80947328
SMILES and InChIs

SMILES:
c1(c(sc(n1)Br)Br)C(=O)O
Canonical SMILES:
Brc1sc(c(n1)C(=O)O)Br
InChI:
InChI=1S/C4HBr2NO2S/c5-2-1(3(8)9)7-4(6)10-2/h(H,8,9)
InChIKey:
BJOOXANOAMTJPK-UHFFFAOYSA-N

Cite this record

CBID:117524 http://www.chembase.cn/molecule-117524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dibromo-1,3-thiazole-4-carboxylic acid
IUPAC Traditional name
dibromo-1,3-thiazole-4-carboxylic acid
Synonyms
2,5-dibromo-1,3-thiazole-4-carboxylic acid
CAS Number
943735-44-2
MDL Number
MFCD10001381
PubChem SID
162102732
PubChem CID
38996185

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F2158-0662 external link Add to cart Please log in.
Data Source Data ID
PubChem 38996185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0557945  H Acceptors
H Donor LogD (pH = 5.5) 0.2628162 
LogD (pH = 7.4) -0.79329526  Log P 2.6742876 
Molar Refractivity 42.5581 cm3 Polarizability 17.144073 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.771 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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