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1217501-16-0 molecular structure
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(5-bromo-4-methylthiophen-2-yl)boronic acid

ChemBase ID: 290388
Molecular Formular: C5H6BBrO2S
Molecular Mass: 220.87994
Monoisotopic Mass: 219.93649283
SMILES and InChIs

SMILES:
Cc1c(Br)sc(B(O)O)c1
Canonical SMILES:
OB(c1cc(c(s1)Br)C)O
InChI:
InChI=1S/C5H6BBrO2S/c1-3-2-4(6(8)9)10-5(3)7/h2,8-9H,1H3
InChIKey:
UOYBEXPZKLEGAF-UHFFFAOYSA-N

Cite this record

CBID:290388 http://www.chembase.cn/molecule-290388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-bromo-4-methylthiophen-2-yl)boronic acid
IUPAC Traditional name
5-bromo-4-methylthiophen-2-ylboronic acid
Synonyms
(5-Bromo-4-methylthiophen-2-yl)boronic acid
CAS Number
1217501-16-0
PubChem SID
180675919
PubChem CID
46739772

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229450 Please log in.
Data Source Data ID
PubChem 46739772 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.90947  H Acceptors
H Donor LogD (pH = 5.5) 2.4155207 
LogD (pH = 7.4) 2.3006036  Log P 2.4172 
Molar Refractivity 38.6931 cm3 Polarizability 17.001226 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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