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1072944-18-3 molecular structure
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(6-fluoro-4-methylpyridin-3-yl)boronic acid

ChemBase ID: 64497
Molecular Formular: C6H7BFNO2
Molecular Mass: 154.9346832
Monoisotopic Mass: 155.05538709
SMILES and InChIs

SMILES:
c1(B(O)O)c(cc(nc1)F)C
Canonical SMILES:
OB(c1cnc(cc1C)F)O
InChI:
InChI=1S/C6H7BFNO2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3,10-11H,1H3
InChIKey:
BAVHOAIWOSIBRD-UHFFFAOYSA-N

Cite this record

CBID:64497 http://www.chembase.cn/molecule-64497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-fluoro-4-methylpyridin-3-yl)boronic acid
IUPAC Traditional name
6-fluoro-4-methylpyridin-3-ylboronic acid
Synonyms
2-Fluoro-4-methyl-5-pyridineboronic acid
2-Fluoro-4-methylpyridine-5-boronic acid
3-Borono-6-fluoro-4-methylpyridine
6-Fluoro-4-methylpyridine-3-boronic acid
CAS Number
1072944-18-3
MDL Number
MFCD08741406
PubChem SID
162030236
PubChem CID
44118243

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.510909  H Acceptors
H Donor LogD (pH = 5.5) 1.3913789 
LogD (pH = 7.4) 1.3595663  Log P 1.3918 
Molar Refractivity 34.7189 cm3 Polarizability 14.140936 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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