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943911-66-8 molecular structure
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N-(2-hydroxyethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

ChemBase ID: 810226
Molecular Formular: C15H22BNO4
Molecular Mass: 291.15048
Monoisotopic Mass: 291.16418859
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

Cite this record

CBID:810226 http://www.chembase.cn/molecule-810226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-hydroxyethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
IUPAC Traditional name
N-(2-hydroxyethyl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
Synonyms
N-[2-HYDROXYETHYL]BENZAMIDE-3-BORONIC ACID, PINACOL ESTER
CAS Number
943911-66-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28527 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O28527 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.434899  H Acceptors
H Donor LogD (pH = 5.5) 2.0549 
LogD (pH = 7.4) 2.0549  Log P 2.0549 
Molar Refractivity 75.9805 cm3 Polarizability 31.140371 Å3
Polar Surface Area 67.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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