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866332-15-2 molecular structure
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(2-methyl-1,3-benzoxazol-6-yl)boronic acid

ChemBase ID: 802026
Molecular Formular: C8H8BNO3
Molecular Mass: 176.96502
Monoisotopic Mass: 177.05972352
SMILES and InChIs

SMILES:
B(O)(O)c1ccc2c(oc(n2)C)c1
Canonical SMILES:
Cc1nc2c(o1)cc(cc2)B(O)O
InChI:
InChI=1S/C8H8BNO3/c1-5-10-7-3-2-6(9(11)12)4-8(7)13-5/h2-4,11-12H,1H3
InChIKey:
MFPJERIVTFQLEG-UHFFFAOYSA-N

Cite this record

CBID:802026 http://www.chembase.cn/molecule-802026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-methyl-1,3-benzoxazol-6-yl)boronic acid
IUPAC Traditional name
2-methyl-1,3-benzoxazol-6-ylboronic acid
Synonyms
(2-METHYL-1,3-BENZOXAZOL-6-YL)BORONIC ACID
CAS Number
866332-15-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18405 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18405 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.558605  H Acceptors
H Donor LogD (pH = 5.5) 1.2992184 
LogD (pH = 7.4) 1.2706103  Log P 1.2996 
Molar Refractivity 41.7093 cm3 Polarizability 18.795225 Å3
Polar Surface Area 66.49 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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