Home > Compound List > Compound details
882679-40-5 molecular structure
click picture or here to close

methyl 4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

ChemBase ID: 288975
Molecular Formular: C15H21BO4
Molecular Mass: 276.13584
Monoisotopic Mass: 276.15328955
SMILES and InChIs

SMILES:
O=C(OC)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1
Canonical SMILES:
COC(=O)c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C
InChI:
InChI=1S/C15H21BO4/c1-10-7-8-11(13(17)18-6)9-12(10)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
InChIKey:
HAPIXNBOBZHNCA-UHFFFAOYSA-N

Cite this record

CBID:288975 http://www.chembase.cn/molecule-288975.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
IUPAC Traditional name
methyl 4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Synonyms
Methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CAS Number
882679-40-5
PubChem SID
180674506
PubChem CID
53217136

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD215803 Please log in.
Data Source Data ID
PubChem 53217136 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5152  LogD (pH = 7.4) 4.5152 
Log P 4.5152  Molar Refractivity 72.7796 cm3
Polarizability 30.182312 Å3 Polar Surface Area 44.76 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle