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475275-69-5 molecular structure
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(5-chloro-2-methoxypyridin-4-yl)boronic acid

ChemBase ID: 70698
Molecular Formular: C6H7BClNO3
Molecular Mass: 187.38868
Monoisotopic Mass: 187.02075117
SMILES and InChIs

SMILES:
c1(cc(c(cn1)Cl)B(O)O)OC
Canonical SMILES:
COc1ncc(c(c1)B(O)O)Cl
InChI:
InChI=1S/C6H7BClNO3/c1-12-6-2-4(7(10)11)5(8)3-9-6/h2-3,10-11H,1H3
InChIKey:
ONFAPGPPGOLJST-UHFFFAOYSA-N

Cite this record

CBID:70698 http://www.chembase.cn/molecule-70698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-chloro-2-methoxypyridin-4-yl)boronic acid
IUPAC Traditional name
5-chloro-2-methoxypyridin-4-ylboronic acid
Synonyms
(5-Chloro-2-methoxypyridin-4-yl)boronic acid
CAS Number
475275-69-5
MDL Number
MFCD06658398
PubChem SID
162036411
PubChem CID
11030558

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.128472  H Acceptors
H Donor LogD (pH = 5.5) 1.290785 
LogD (pH = 7.4) 1.2177454  Log P 1.2918 
Molar Refractivity 40.0281 cm3 Polarizability 17.14084 Å3
Polar Surface Area 62.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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