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4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane; ethenimine; nitrosoethane
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ChemBase ID:
298218
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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(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C.CCN=O.C=C=N
Canonical SMILES:
Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C.O=NCC.C=C=N
InChI:
InChI=1S/C13H19BO2.C2H5NO.C2H3N/c1-10-6-8-11(9-7-10)14-15-12(2,3)13(4,5)16-14;1-2-3-4;1-2-3/h6-9H,1-5H3;2H2,1H3;3H,1H2
InChIKey:
YJPNMILMMOEKRP-UHFFFAOYSA-N
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Cite this record
CBID:298218 http://www.chembase.cn/molecule-298218.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane; ethenimine; nitrosoethane
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IUPAC Traditional name
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4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane; ethenimine; nitrosoethane
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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-(3-二乙基酰脲)苯硼酸频哪酯
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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
Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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4.3676
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LogD (pH = 7.4)
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4.3676
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Log P
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4.3676
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Molar Refractivity
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60.7543 cm3
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Polarizability
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25.781185 Å3
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Polar Surface Area
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18.46 Å2
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PATENTS
PATENTS
PubChem Patent
Google Patent