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1073371-99-9 molecular structure
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methyl 2-hydroxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

ChemBase ID: 291622
Molecular Formular: C14H19BO5
Molecular Mass: 278.10866
Monoisotopic Mass: 278.13255411
SMILES and InChIs

SMILES:
O=C(OC)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1O
Canonical SMILES:
COC(=O)c1ccc(cc1O)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H19BO5/c1-13(2)14(3,4)20-15(19-13)9-6-7-10(11(16)8-9)12(17)18-5/h6-8,16H,1-5H3
InChIKey:
SRYGMLVCVMGUTB-UHFFFAOYSA-N

Cite this record

CBID:291622 http://www.chembase.cn/molecule-291622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
IUPAC Traditional name
methyl 2-hydroxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Synonyms
Methyl 2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CAS Number
1073371-99-9
MDL Number
MFCD08458200
PubChem SID
180677153
PubChem CID
17998928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231592 Please log in.
Data Source Data ID
PubChem 17998928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.138246  H Acceptors
H Donor LogD (pH = 5.5) 4.4135003 
LogD (pH = 7.4) 4.4057574  Log P 4.4136 
Molar Refractivity 69.7193 cm3 Polarizability 29.043272 Å3
Polar Surface Area 64.99 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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