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3-tert-butyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
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ChemBase ID:
87734
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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)NC(C)(C)C)OC(C)(C)C(O1)(C)C
Canonical SMILES:
O=C(NC(C)(C)C)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C17H27BN2O3/c1-15(2,3)20-14(21)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H2,19,20,21)
InChIKey:
BZMCBGPLSXEWGG-UHFFFAOYSA-N
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Cite this record
CBID:87734 http://www.chembase.cn/molecule-87734.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-tert-butyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
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IUPAC Traditional name
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3-tert-butyl-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
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Synonyms
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4-(3-tert-Butylureido)benzeneboronic acid, pinacol ester
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4-[(tert-Butylcarbamoyl)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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12.712999
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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4.035
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LogD (pH = 7.4)
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4.034998
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Log P
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4.035
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Molar Refractivity
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87.9551 cm3
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Polarizability
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35.536705 Å3
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Polar Surface Area
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59.59 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Melting Point
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220-222°C
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Show
data source
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Storage Warning
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Irritant/Keep Cold
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent