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269410-10-8 molecular structure
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methyl 4-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

ChemBase ID: 810312
Molecular Formular: C15H21BO5
Molecular Mass: 292.13524
Monoisotopic Mass: 292.14820417
SMILES and InChIs

SMILES:
CC1(C)OB(OC1(C)C)c1c(ccc(c1)C(=O)OC)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)OC
InChI:
InChI=1S/C15H21BO5/c1-14(2)15(3,4)21-16(20-14)11-9-10(13(17)19-6)7-8-12(11)18-5/h7-9H,1-6H3
InChIKey:
BFNCIPMAUSEQIE-UHFFFAOYSA-N

Cite this record

CBID:810312 http://www.chembase.cn/molecule-810312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
IUPAC Traditional name
methyl 4-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Synonyms
2-METHOXY-5-METHOXYCARBONYLPHENYLBORONIC ACID, PINACOL ESTER
CAS Number
269410-10-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28685 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O28685 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7953  LogD (pH = 7.4) 3.7953 
Log P 3.7953  Molar Refractivity 74.2016 cm3
Polarizability 30.948307 Å3 Polar Surface Area 53.99 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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