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397843-70-8 molecular structure
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{3-[2-(N-ethylformamido)ethyl]phenyl}boronic acid

ChemBase ID: 298224
Molecular Formular: C11H16BNO3
Molecular Mass: 221.06064
Monoisotopic Mass: 221.12232378
SMILES and InChIs

SMILES:
B(c1cccc(c1)CCN(CC)C=O)(O)O
Canonical SMILES:
CCN(CCc1cccc(c1)B(O)O)C=O
InChI:
InChI=1S/C11H16BNO3/c1-2-13(9-14)7-6-10-4-3-5-11(8-10)12(15)16/h3-5,8-9,15-16H,2,6-7H2,1H3
InChIKey:
BRGSLNCSZOEUGV-UHFFFAOYSA-N

Cite this record

CBID:298224 http://www.chembase.cn/molecule-298224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[2-(N-ethylformamido)ethyl]phenyl}boronic acid
IUPAC Traditional name
3-[2-(N-ethylformamido)ethyl]phenylboronic acid
Synonyms
3-(n-Butylaminocarbonyl)phenylboronic acid
3-(n-Butylcarbamoyl)benzeneboronic acid
3-Borono-N-isobutylbenzamide
3-(Isobutylcarbamoyl)benzeneboronic acid
3-(正丁基氨甲酰基)苯硼酸
3-(异丁基氨甲酰基)苯硼酸
CAS Number
397843-70-8
723282-09-5
MDL Number
MFCD04115692
MFCD04115691
PubChem SID
180683755
PubChem CID
73995412

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 73995412 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.741245  H Acceptors
H Donor LogD (pH = 5.5) 1.3226521 
LogD (pH = 7.4) 1.3036469  Log P 1.3229 
Molar Refractivity 58.4305 cm3 Polarizability 23.947369 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
216-224°C expand Show data source
224-230°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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