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1072952-40-9 molecular structure
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(3-methylpyridin-4-yl)boronic acid

ChemBase ID: 180133
Molecular Formular: C6H8BNO2
Molecular Mass: 136.94422
Monoisotopic Mass: 137.0648089
SMILES and InChIs

SMILES:
B(c1c(cncc1)C)(O)O
Canonical SMILES:
OB(c1ccncc1C)O
InChI:
InChI=1S/C6H8BNO2/c1-5-4-8-3-2-6(5)7(9)10/h2-4,9-10H,1H3
InChIKey:
KSERCJHSQPNSJM-UHFFFAOYSA-N

Cite this record

CBID:180133 http://www.chembase.cn/molecule-180133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methylpyridin-4-yl)boronic acid
IUPAC Traditional name
3-methylpyridin-4-ylboronic acid
Synonyms
(3-Methyl-4-pyridinyl)boronic acid
(3-Methylpyridin-4-yl)boronic acid
3-METHYLPYRIDINE-4-BORONIC ACID
CAS Number
1072952-40-9
894808-72-1
PubChem SID
164236043
PubChem CID
44754762

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44754762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.630997  H Acceptors
H Donor LogD (pH = 5.5) 0.79315466 
LogD (pH = 7.4) 0.770416  Log P 0.7951 
Molar Refractivity 33.4878 cm3 Polarizability 14.404022 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
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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