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808128-00-9 molecular structure
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4-(3-bromophenyl)-1,3-thiazole-2-carboxylic acid

ChemBase ID: 807427
Molecular Formular: C10H6BrNO2S
Molecular Mass: 284.12914
Monoisotopic Mass: 282.93026144
SMILES and InChIs

SMILES:
s1c(nc(c1)c1cc(ccc1)Br)C(=O)O
Canonical SMILES:
Brc1cccc(c1)c1csc(n1)C(=O)O
InChI:
InChI=1S/C10H6BrNO2S/c11-7-3-1-2-6(4-7)8-5-15-9(12-8)10(13)14/h1-5H,(H,13,14)
InChIKey:
XNJWWOHVTKHZBG-UHFFFAOYSA-N

Cite this record

CBID:807427 http://www.chembase.cn/molecule-807427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-bromophenyl)-1,3-thiazole-2-carboxylic acid
IUPAC Traditional name
4-(3-bromophenyl)-1,3-thiazole-2-carboxylic acid
Synonyms
2-THIAZOLECARBOXYLIC ACID, 4-(3-BROMOPHENYL)-
CAS Number
808128-00-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25430 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25430 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9502954  H Acceptors
H Donor LogD (pH = 5.5) 0.9610919 
LogD (pH = 7.4) -0.011237192  Log P 3.4689946 
Molar Refractivity 60.3868 cm3 Polarizability 24.25278 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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