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1174501-32-6 molecular structure
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[5-(methoxycarbonyl)pyridin-2-yl]boronic acid

ChemBase ID: 806348
Molecular Formular: C7H8BNO4
Molecular Mass: 180.95372
Monoisotopic Mass: 181.05463814
SMILES and InChIs

SMILES:
B(O)(O)c1ncc(cc1)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(nc1)B(O)O
InChI:
InChI=1S/C7H8BNO4/c1-13-7(10)5-2-3-6(8(11)12)9-4-5/h2-4,11-12H,1H3
InChIKey:
QGIWASZBVWWROK-UHFFFAOYSA-N

Cite this record

CBID:806348 http://www.chembase.cn/molecule-806348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(methoxycarbonyl)pyridin-2-yl]boronic acid
IUPAC Traditional name
5-(methoxycarbonyl)pyridin-2-ylboronic acid
Synonyms
5-(METHOXYCARBONYL)PYRIDINE-2-BORONIC ACID
CAS Number
1174501-32-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23892 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23892 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8149405  H Acceptors
H Donor LogD (pH = 5.5) 1.1720109 
LogD (pH = 7.4) 1.0332773  Log P 1.1741 
Molar Refractivity 40.7854 cm3 Polarizability 17.133165 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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