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957120-32-0 molecular structure
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(5-fluoro-2-methoxypyridin-3-yl)boronic acid

ChemBase ID: 99735
Molecular Formular: C6H7BFNO3
Molecular Mass: 170.9340832
Monoisotopic Mass: 171.05030171
SMILES and InChIs

SMILES:
n1c(c(cc(c1)F)B(O)O)OC
Canonical SMILES:
COc1ncc(cc1B(O)O)F
InChI:
InChI=1S/C6H7BFNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3,10-11H,1H3
InChIKey:
ASPZNHZSIQDSTM-UHFFFAOYSA-N

Cite this record

CBID:99735 http://www.chembase.cn/molecule-99735.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-fluoro-2-methoxypyridin-3-yl)boronic acid
IUPAC Traditional name
5-fluoro-2-methoxypyridin-3-ylboronic acid
Synonyms
5-Fluoro-2-methoxypyridine-3-boronic acid 98%
5-FLUORO-2-METHOXYPYRIDINE-3-BORONIC ACID
CAS Number
957120-32-0
MDL Number
MFCD07368239
PubChem SID
162085986
PubChem CID
44717691

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717691 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8948364  H Acceptors
H Donor LogD (pH = 5.5) 0.9115631 
LogD (pH = 7.4) 0.7932005  Log P 0.9133 
Molar Refractivity 35.4397 cm3 Polarizability 14.9658375 Å3
Polar Surface Area 62.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86-88°C expand Show data source
Storage Warning
Irritant/Keep Cold/Store under Argon expand Show data source
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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