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1310404-17-1 molecular structure
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[6-(methoxycarbonyl)pyridin-2-yl]boronic acid

ChemBase ID: 806347
Molecular Formular: C7H8BNO4
Molecular Mass: 180.95372
Monoisotopic Mass: 181.05463814
SMILES and InChIs

SMILES:
B(O)(O)c1nc(ccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1cccc(n1)B(O)O
InChI:
InChI=1S/C7H8BNO4/c1-13-7(10)5-3-2-4-6(9-5)8(11)12/h2-4,11-12H,1H3
InChIKey:
KNNCQFYLDANBIJ-UHFFFAOYSA-N

Cite this record

CBID:806347 http://www.chembase.cn/molecule-806347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[6-(methoxycarbonyl)pyridin-2-yl]boronic acid
IUPAC Traditional name
6-(methoxycarbonyl)pyridin-2-ylboronic acid
Synonyms
6-(METHOXYCARBONYL)PYRIDINE-2-BORONIC ACID
CAS Number
1310404-17-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23891 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23891 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.868885  H Acceptors
H Donor LogD (pH = 5.5) 0.97135633 
LogD (pH = 7.4) 0.84670025  Log P 0.9732 
Molar Refractivity 40.4134 cm3 Polarizability 17.137945 Å3
Polar Surface Area 79.65 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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