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914452-61-2 molecular structure
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[4-({[(benzyloxy)carbonyl]amino}methyl)phenyl]boronic acid

ChemBase ID: 290694
Molecular Formular: C15H16BNO4
Molecular Mass: 285.10284
Monoisotopic Mass: 285.1172384
SMILES and InChIs

SMILES:
O=C(NCc1ccc(B(O)O)cc1)OCc1ccccc1
Canonical SMILES:
OB(c1ccc(cc1)CNC(=O)OCc1ccccc1)O
InChI:
InChI=1S/C15H16BNO4/c18-15(21-11-13-4-2-1-3-5-13)17-10-12-6-8-14(9-7-12)16(19)20/h1-9,19-20H,10-11H2,(H,17,18)
InChIKey:
IFXKQHGDWGCLKL-UHFFFAOYSA-N

Cite this record

CBID:290694 http://www.chembase.cn/molecule-290694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-({[(benzyloxy)carbonyl]amino}methyl)phenyl]boronic acid
IUPAC Traditional name
4-({[(benzyloxy)carbonyl]amino}methyl)phenylboronic acid
Synonyms
(4-((((Benzyloxy)carbonyl)amino)methyl)phenyl)boronic acid
4-((BENZYLOXYCARBONYLAMINO)METHYL)PHENYLBORONIC ACID
CAS Number
914452-61-2
PubChem SID
180676225
PubChem CID
46738980

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46738980 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.749166  H Acceptors
H Donor LogD (pH = 5.5) 2.9852567 
LogD (pH = 7.4) 2.9665875  Log P 2.9855 
Molar Refractivity 74.7569 cm3 Polarizability 30.5448 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
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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