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1247667-11-3 molecular structure
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(5-methoxy-2-methylpyridin-4-yl)boronic acid

ChemBase ID: 800572
Molecular Formular: C7H10BNO3
Molecular Mass: 166.9702
Monoisotopic Mass: 167.07537359
SMILES and InChIs

SMILES:
B(O)(O)c1cc(ncc1OC)C
Canonical SMILES:
COc1cnc(cc1B(O)O)C
InChI:
InChI=1S/C7H10BNO3/c1-5-3-6(8(10)11)7(12-2)4-9-5/h3-4,10-11H,1-2H3
InChIKey:
SQGWGZHXEGRDQM-UHFFFAOYSA-N

Cite this record

CBID:800572 http://www.chembase.cn/molecule-800572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methoxy-2-methylpyridin-4-yl)boronic acid
IUPAC Traditional name
5-methoxy-2-methylpyridin-4-ylboronic acid
Synonyms
2-METHYL-5-METHOXYPYRIDINE-4-BORONIC ACID
CAS Number
1247667-11-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O16581 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O16581 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.252861  H Acceptors
H Donor LogD (pH = 5.5) 0.24357218 
LogD (pH = 7.4) 0.18902937  Log P 0.2458 
Molar Refractivity 39.5013 cm3 Polarizability 16.942564 Å3
Polar Surface Area 62.58 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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