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850864-60-7 molecular structure
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[2-(benzyloxy)-5-(trifluoromethyl)pyridin-3-yl]boronic acid

ChemBase ID: 290713
Molecular Formular: C13H11BF3NO3
Molecular Mass: 297.0375496
Monoisotopic Mass: 297.07840828
SMILES and InChIs

SMILES:
FC(c1cnc(OCc2ccccc2)c(B(O)O)c1)(F)F
Canonical SMILES:
OB(c1cc(cnc1OCc1ccccc1)C(F)(F)F)O
InChI:
InChI=1S/C13H11BF3NO3/c15-13(16,17)10-6-11(14(19)20)12(18-7-10)21-8-9-4-2-1-3-5-9/h1-7,19-20H,8H2
InChIKey:
OYAUWZJANZRGQV-UHFFFAOYSA-N

Cite this record

CBID:290713 http://www.chembase.cn/molecule-290713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(benzyloxy)-5-(trifluoromethyl)pyridin-3-yl]boronic acid
IUPAC Traditional name
2-(benzyloxy)-5-(trifluoromethyl)pyridin-3-ylboronic acid
Synonyms
(2-(Benzyloxy)-5-(trifluoromethyl)pyridin-3-yl)boronic acid
CAS Number
850864-60-7
PubChem SID
180676244
PubChem CID
53216754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230032 Please log in.
Data Source Data ID
PubChem 53216754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9591274  H Acceptors
H Donor LogD (pH = 5.5) 3.4316947 
LogD (pH = 7.4) 3.3278017  Log P 3.4332 
Molar Refractivity 65.8096 cm3 Polarizability 25.897654 Å3
Polar Surface Area 62.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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