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MFCD09258776 molecular structure
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methyl 3-amino-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

ChemBase ID: 92149
Molecular Formular: C14H20BNO4
Molecular Mass: 277.1239
Monoisotopic Mass: 277.14853853
SMILES and InChIs

SMILES:
O1C(C)(C)C(C)(C)OB1c1cc(cc(c1)C(=O)OC)N
Canonical SMILES:
COC(=O)c1cc(cc(c1)N)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)10-6-9(12(17)18-5)7-11(16)8-10/h6-8H,16H2,1-5H3
InChIKey:
LXWQXFHXYBUCJX-UHFFFAOYSA-N

Cite this record

CBID:92149 http://www.chembase.cn/molecule-92149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-amino-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
IUPAC Traditional name
methyl 3-amino-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Synonyms
Methyl 3-Amino-5-boronobenzoate, pinacol ester
3-Amino-5-(methoxycarbonyl)benzeneboronic acid, pinacol ester 95%
MDL Number
MFCD09258776
PubChem SID
162078847
PubChem CID
44119627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8576 external link Add to cart Please log in.
Data Source Data ID
PubChem 44119627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.264726  LogD (pH = 7.4) 3.264799 
Log P 3.2648  Molar Refractivity 72.4388 cm3
Polarizability 29.565414 Å3 Polar Surface Area 70.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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