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1072952-39-6 molecular structure
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(2-chloro-3-fluoro-5-methylpyridin-4-yl)boronic acid

ChemBase ID: 810682
Molecular Formular: C6H6BClFNO2
Molecular Mass: 189.3797432
Monoisotopic Mass: 189.01641474
SMILES and InChIs

SMILES:
B(O)(O)c1c(c(ncc1C)Cl)F
Canonical SMILES:
OB(c1c(C)cnc(c1F)Cl)O
InChI:
InChI=1S/C6H6BClFNO2/c1-3-2-10-6(8)5(9)4(3)7(11)12/h2,11-12H,1H3
InChIKey:
NJMMLPABMFWKGC-UHFFFAOYSA-N

Cite this record

CBID:810682 http://www.chembase.cn/molecule-810682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-3-fluoro-5-methylpyridin-4-yl)boronic acid
IUPAC Traditional name
2-chloro-3-fluoro-5-methylpyridin-4-ylboronic acid
Synonyms
2-CHLORO-3-FLUORO-5-PICOLINE-4-BORONIC ACID
CAS Number
1072952-39-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29462 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29462 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.010158  H Acceptors
H Donor LogD (pH = 5.5) 1.8219677 
LogD (pH = 7.4) 1.7284034  Log P 1.8233 
Molar Refractivity 39.5703 cm3 Polarizability 16.190462 Å3
Polar Surface Area 53.35 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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