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125261-72-5 molecular structure
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[(2E)-but-2-en-2-yl]boronic acid

ChemBase ID: 811887
Molecular Formular: C4H9BO2
Molecular Mass: 99.92406
Monoisotopic Mass: 100.06955993
SMILES and InChIs

SMILES:
B(O)(O)/C(=C\C)/C
Canonical SMILES:
OB(/C(=C\C)/C)O
InChI:
InChI=1S/C4H9BO2/c1-3-4(2)5(6)7/h3,6-7H,1-2H3/b4-3-
InChIKey:
CCXHEPSOPWJNJB-ARJAWSKDSA-N

Cite this record

CBID:811887 http://www.chembase.cn/molecule-811887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2E)-but-2-en-2-yl]boronic acid
IUPAC Traditional name
(2E)-but-2-en-2-ylboronic acid
Synonyms
TRANS-2-BUTEN-2-YLBORONIC ACID
CAS Number
125261-72-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31354 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31354 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.805191  H Acceptors
H Donor LogD (pH = 5.5) 0.6715786 
LogD (pH = 7.4) 0.66990423  Log P 0.6716 
Molar Refractivity 25.7797 cm3 Polarizability 11.078568 Å3
Polar Surface Area 40.46 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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