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218301-87-2 molecular structure
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(4-{[(tert-butoxy)carbonyl]amino}-3-fluorophenyl)boronic acid

ChemBase ID: 180280
Molecular Formular: C11H15BFNO4
Molecular Mass: 255.0505032
Monoisotopic Mass: 255.10781659
SMILES and InChIs

SMILES:
C(=O)(Nc1c(cc(B(O)O)cc1)F)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)Nc1ccc(cc1F)B(O)O
InChI:
InChI=1S/C11H15BFNO4/c1-11(2,3)18-10(15)14-9-5-4-7(12(16)17)6-8(9)13/h4-6,16-17H,1-3H3,(H,14,15)
InChIKey:
KZDXWWVPJSNDSD-UHFFFAOYSA-N

Cite this record

CBID:180280 http://www.chembase.cn/molecule-180280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-{[(tert-butoxy)carbonyl]amino}-3-fluorophenyl)boronic acid
IUPAC Traditional name
4-[(tert-butoxycarbonyl)amino]-3-fluorophenylboronic acid
Synonyms
N-Boc-4-amino-3-fluorobenzeneboronic acid
4-N-Boc-Amino-3-fluorophenylboronic acid
CAS Number
218301-87-2
PubChem SID
164236190
PubChem CID
22288677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22288677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.603252  H Acceptors
H Donor LogD (pH = 5.5) 2.5635595 
LogD (pH = 7.4) 2.537659  Log P 2.5639 
Molar Refractivity 61.1121 cm3 Polarizability 24.381355 Å3
Polar Surface Area 78.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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