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913835-29-7 molecular structure
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{4-[(N-ethylformamido)methoxy]phenyl}boronic acid

ChemBase ID: 298369
Molecular Formular: C10H14BNO4
Molecular Mass: 223.03346
Monoisotopic Mass: 223.10158833
SMILES and InChIs

SMILES:
B(c1ccc(cc1)OCN(CC)C=O)(O)O
Canonical SMILES:
CCN(COc1ccc(cc1)B(O)O)C=O
InChI:
InChI=1S/C10H14BNO4/c1-2-12(7-13)8-16-10-5-3-9(4-6-10)11(14)15/h3-7,14-15H,2,8H2,1H3
InChIKey:
NSQFQYQGQYQZKE-UHFFFAOYSA-N

Cite this record

CBID:298369 http://www.chembase.cn/molecule-298369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(N-ethylformamido)methoxy]phenyl}boronic acid
IUPAC Traditional name
4-[(N-ethylformamido)methoxy]phenylboronic acid
Synonyms
4-(3-Hydroxypropylcarbamoyl)benzeneboronic acid
4-(3-羟基丙基氨甲酰基)苯硼酸
CAS Number
913835-29-7
MDL Number
MFCD08235076
PubChem SID
180683900
PubChem CID
73995537

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995537 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.867332  H Acceptors
H Donor LogD (pH = 5.5) 1.2780147 
LogD (pH = 7.4) 1.2637186  Log P 1.2782 
Molar Refractivity 54.4246 cm3 Polarizability 22.807455 Å3
Polar Surface Area 70.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
224-226°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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