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874289-46-0 molecular structure
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[5-(dimethylcarbamoyl)-2-fluorophenyl]boronic acid

ChemBase ID: 98116
Molecular Formular: C9H11BFNO3
Molecular Mass: 210.9979432
Monoisotopic Mass: 211.08160184
SMILES and InChIs

SMILES:
B(c1c(ccc(c1)C(=O)N(C)C)F)(O)O
Canonical SMILES:
CN(C(=O)c1ccc(c(c1)B(O)O)F)C
InChI:
InChI=1S/C9H11BFNO3/c1-12(2)9(13)6-3-4-8(11)7(5-6)10(14)15/h3-5,14-15H,1-2H3
InChIKey:
BCTHFQUQSOEPDW-UHFFFAOYSA-N

Cite this record

CBID:98116 http://www.chembase.cn/molecule-98116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(dimethylcarbamoyl)-2-fluorophenyl]boronic acid
IUPAC Traditional name
5-(dimethylcarbamoyl)-2-fluorophenylboronic acid
Synonyms
(5-(Dimethylcarbamoyl)-2-fluorophenyl)boronic acid
5-(Dimethylcarbamoyl)-2-fluorobenzeneboronic acid 98%
CAS Number
874289-46-0
MDL Number
MFCD08235102
PubChem SID
162084579
PubChem CID
44717599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.056183  H Acceptors
H Donor LogD (pH = 5.5) 0.9222014 
LogD (pH = 7.4) 0.8371773  Log P 0.9234 
Molar Refractivity 49.6917 cm3 Polarizability 19.797066 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
143-147°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
Purity
97% expand Show data source
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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