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871332-63-7 molecular structure
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[3-fluoro-5-(methylcarbamoyl)phenyl]boronic acid

ChemBase ID: 810437
Molecular Formular: C8H9BFNO3
Molecular Mass: 196.9713632
Monoisotopic Mass: 197.06595177
SMILES and InChIs

SMILES:
B(O)(O)c1cc(cc(c1)C(=O)NC)F
Canonical SMILES:
CNC(=O)c1cc(cc(c1)F)B(O)O
InChI:
InChI=1S/C8H9BFNO3/c1-11-8(12)5-2-6(9(13)14)4-7(10)3-5/h2-4,13-14H,1H3,(H,11,12)
InChIKey:
CDJLVNMKXZMCHU-UHFFFAOYSA-N

Cite this record

CBID:810437 http://www.chembase.cn/molecule-810437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-fluoro-5-(methylcarbamoyl)phenyl]boronic acid
IUPAC Traditional name
3-fluoro-5-(methylcarbamoyl)phenylboronic acid
Synonyms
3-FLUORO-5-(METHYLCARBAMOYL)PHENYLBORONIC ACID
CAS Number
871332-63-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29045 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29045 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.4450655  H Acceptors
H Donor LogD (pH = 5.5) 0.67640996 
LogD (pH = 7.4) 0.6396104  Log P 0.6769 
Molar Refractivity 44.795 cm3 Polarizability 17.976433 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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