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N-(2-hydroxyethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
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ChemBase ID:
810226
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Molecular Formular:
C15H22BNO4
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Molecular Mass:
291.15048
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Monoisotopic Mass:
291.16418859
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SMILES and InChIs
SMILES:
CC1(C)OB(OC1(C)C)c1cc(ccc1)C(=O)NCCO
Canonical SMILES:
OCCNC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C15H22BNO4/c1-14(2)15(3,4)21-16(20-14)12-7-5-6-11(10-12)13(19)17-8-9-18/h5-7,10,18H,8-9H2,1-4H3,(H,17,19)
InChIKey:
UGQVQMMBKIVZDS-UHFFFAOYSA-N
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Cite this record
CBID:810226 http://www.chembase.cn/molecule-810226.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2-hydroxyethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
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IUPAC Traditional name
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N-(2-hydroxyethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
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Synonyms
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N-[2-HYDROXYETHYL]BENZAMIDE-3-BORONIC ACID, PINACOL ESTER
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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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14.434899
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.0549
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LogD (pH = 7.4)
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2.0549
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Log P
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2.0549
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Molar Refractivity
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75.9805 cm3
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Polarizability
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31.140371 Å3
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Polar Surface Area
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67.79 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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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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98%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent