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913835-49-1 molecular structure
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[3-fluoro-4-({[4-(hydroxymethyl)phenyl]methoxy}carbamoyl)phenyl]boronic acid

ChemBase ID: 298325
Molecular Formular: C15H15BFNO5
Molecular Mass: 319.0927032
Monoisotopic Mass: 319.10273121
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)F)C(=O)NOCc1ccc(cc1)CO)(O)O
Canonical SMILES:
OCc1ccc(cc1)CONC(=O)c1ccc(cc1F)B(O)O
InChI:
InChI=1S/C15H15BFNO5/c17-14-7-12(16(21)22)5-6-13(14)15(20)18-23-9-11-3-1-10(8-19)2-4-11/h1-7,19,21-22H,8-9H2,(H,18,20)
InChIKey:
NCNIJRPAVMEIQD-UHFFFAOYSA-N

Cite this record

CBID:298325 http://www.chembase.cn/molecule-298325.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-fluoro-4-({[4-(hydroxymethyl)phenyl]methoxy}carbamoyl)phenyl]boronic acid
IUPAC Traditional name
3-fluoro-4-({[4-(hydroxymethyl)phenyl]methoxy}carbamoyl)phenylboronic acid
Synonyms
3-Fluoro-4-(4-methoxybenzyloxyaminocarbonyl)phenylboronic acid
3-Fluoro-4-(4-methoxybenzyloxycarbamoyl)benzeneboronic acid
3-氟-4-(4-甲氧基苄氧基氨甲酰基)苯硼酸
CAS Number
913835-49-1
MDL Number
MFCD08235097
PubChem SID
180683856
PubChem CID
73995491

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.348396  H Acceptors
H Donor LogD (pH = 5.5) 1.8887954 
LogD (pH = 7.4) 1.8436509  Log P 1.8894 
Molar Refractivity 77.5737 cm3 Polarizability 30.691284 Å3
Polar Surface Area 99.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-152°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
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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