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874219-20-2 molecular structure
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[3-(ethylcarbamoyl)-4-fluorophenyl]boronic acid

ChemBase ID: 98043
Molecular Formular: C9H11BFNO3
Molecular Mass: 210.9979432
Monoisotopic Mass: 211.08160184
SMILES and InChIs

SMILES:
B(c1cc(c(cc1)F)C(=O)NCC)(O)O
Canonical SMILES:
CCNC(=O)c1cc(ccc1F)B(O)O
InChI:
InChI=1S/C9H11BFNO3/c1-2-12-9(13)7-5-6(10(14)15)3-4-8(7)11/h3-5,14-15H,2H2,1H3,(H,12,13)
InChIKey:
BAEYNRHYQQRDHO-UHFFFAOYSA-N

Cite this record

CBID:98043 http://www.chembase.cn/molecule-98043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(ethylcarbamoyl)-4-fluorophenyl]boronic acid
IUPAC Traditional name
3-(ethylcarbamoyl)-4-fluorophenylboronic acid
Synonyms
3-(Ethylcarbamoyl)-4-fluorobenzeneboronic acid 98%
CAS Number
874219-20-2
MDL Number
MFCD08235039
PubChem SID
162084509
PubChem CID
44717582

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 44717582 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.660381  H Acceptors
H Donor LogD (pH = 5.5) 1.0191015 
LogD (pH = 7.4) 0.99630964  Log P 1.0194 
Molar Refractivity 49.5436 cm3 Polarizability 19.796726 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
260-262°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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