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151169-68-5 molecular structure
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3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid

ChemBase ID: 816261
Molecular Formular: C9H9BO4
Molecular Mass: 191.97636
Monoisotopic Mass: 192.05938917
SMILES and InChIs

SMILES:
B(O)(O)c1ccc(cc1)C=CC(=O)O
Canonical SMILES:
OC(=O)C=Cc1ccc(cc1)B(O)O
InChI:
InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)
InChIKey:
IEMLKNHGGSYOMP-UHFFFAOYSA-N

Cite this record

CBID:816261 http://www.chembase.cn/molecule-816261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid
IUPAC Traditional name
3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid
Synonyms
4-(2-CARBOXYVINYL)BENZENEBORONIC ACID
CAS Number
151169-68-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O40371 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O40371 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8644722  H Acceptors
H Donor LogD (pH = 5.5) 0.35250932 
LogD (pH = 7.4) -1.3244487  Log P 1.9943 
Molar Refractivity 47.6054 cm3 Polarizability 19.41525 Å3
Polar Surface Area 77.76 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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