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1000796-87-1 molecular structure
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2-[4-(benzyloxy)-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ChemBase ID: 810494
Molecular Formular: C20H25BO4
Molecular Mass: 340.2211
Monoisotopic Mass: 340.18458968
SMILES and InChIs

SMILES:
CC1(C)OB(OC1(C)C)c1cc(c(cc1)OCc1ccccc1)OC
Canonical SMILES:
COc1cc(ccc1OCc1ccccc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C20H25BO4/c1-19(2)20(3,4)25-21(24-19)16-11-12-17(18(13-16)22-5)23-14-15-9-7-6-8-10-15/h6-13H,14H2,1-5H3
InChIKey:
AZHNNODKZBIADS-UHFFFAOYSA-N

Cite this record

CBID:810494 http://www.chembase.cn/molecule-810494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(benzyloxy)-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Traditional name
2-[4-(benzyloxy)-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Synonyms
4-(BENZYLOXY)-3-METHOXYPHENYLBORONIC ACID, PINACOL ESTER
CAS Number
1000796-87-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29164 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.1716  LogD (pH = 7.4) 5.1716 
Log P 5.1716  Molar Refractivity 93.2521 cm3
Polarizability 38.630924 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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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