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338454-45-8 molecular structure
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[5-(hydroxymethyl)thiophen-2-yl]boronic acid

ChemBase ID: 288436
Molecular Formular: C5H7BO3S
Molecular Mass: 157.98328
Monoisotopic Mass: 158.02089548
SMILES and InChIs

SMILES:
OCc1ccc(s1)B(O)O
Canonical SMILES:
OCc1ccc(s1)B(O)O
InChI:
InChI=1S/C5H7BO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7-9H,3H2
InChIKey:
IVBZNXLSUVVBCY-UHFFFAOYSA-N

Cite this record

CBID:288436 http://www.chembase.cn/molecule-288436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(hydroxymethyl)thiophen-2-yl]boronic acid
IUPAC Traditional name
5-(hydroxymethyl)thiophen-2-ylboronic acid
Synonyms
(5-(Hydroxymethyl)thiophen-2-yl)boronic acid
5-HYDROXYMETHYLTHIOPHENE-2-BORONIC ACID
CAS Number
338454-45-8
MDL Number
MFCD03095370
PubChem SID
180673967
PubChem CID
4374265

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4374265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9480195  H Acceptors
H Donor LogD (pH = 5.5) 0.5500632 
LogD (pH = 7.4) 0.4437873  Log P 0.5516 
Molar Refractivity 33.4692 cm3 Polarizability 14.732359 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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