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942190-74-1 molecular structure
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(5-acetylthiophen-3-yl)boronic acid

ChemBase ID: 806172
Molecular Formular: C6H7BO3S
Molecular Mass: 169.99398
Monoisotopic Mass: 170.02089548
SMILES and InChIs

SMILES:
C(=O)(C)c1scc(c1)B(O)O
Canonical SMILES:
OB(c1csc(c1)C(=O)C)O
InChI:
InChI=1S/C6H7BO3S/c1-4(8)6-2-5(3-11-6)7(9)10/h2-3,9-10H,1H3
InChIKey:
ABXWZNDYRCDJSC-UHFFFAOYSA-N

Cite this record

CBID:806172 http://www.chembase.cn/molecule-806172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-acetylthiophen-3-yl)boronic acid
IUPAC Traditional name
5-acetylthiophen-3-ylboronic acid
Synonyms
1-[4-(DIHYDROXYBORANYL)THIOPHEN-2-YL]ETHAN-1-ONE
CAS Number
942190-74-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23525 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23525 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.312627  H Acceptors
H Donor LogD (pH = 5.5) 0.77023554 
LogD (pH = 7.4) 0.72104836  Log P 0.7709 
Molar Refractivity 37.8962 cm3 Polarizability 16.018105 Å3
Polar Surface Area 57.53 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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