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3,3-diethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
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ChemBase ID:
87741
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Molecular Formular:
C17H27BN2O3
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Molecular Mass:
318.21888
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Monoisotopic Mass:
318.21147313
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SMILES and InChIs
SMILES:
B1(c2ccc(cc2)NC(=O)N(CC)CC)OC(C)(C)C(O1)(C)C
Canonical SMILES:
CCN(C(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)CC
InChI:
InChI=1S/C17H27BN2O3/c1-7-20(8-2)15(21)19-14-11-9-13(10-12-14)18-22-16(3,4)17(5,6)23-18/h9-12H,7-8H2,1-6H3,(H,19,21)
InChIKey:
OEIVWKLPBDQFDR-UHFFFAOYSA-N
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Cite this record
CBID:87741 http://www.chembase.cn/molecule-87741.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3,3-diethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
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IUPAC Traditional name
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3,3-diethyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
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Synonyms
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1,1-Diethyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea
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4-(3-Diethylureido)benzeneboronic acid, pinacol ester
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4-[(Diethylcarbamoyl)amino]benzeneboronic acid, pinacol ester 98%
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.607039
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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4.1327
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LogD (pH = 7.4)
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4.1326976
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Log P
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4.1327
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Molar Refractivity
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88.5434 cm3
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Polarizability
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35.536686 Å3
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Polar Surface Area
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50.8 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent