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874290-64-9 molecular structure
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[4-(5-oxopyrazolidin-3-yl)phenyl]boronic acid

ChemBase ID: 92741
Molecular Formular: C9H11BN2O3
Molecular Mass: 206.00624
Monoisotopic Mass: 206.08627262
SMILES and InChIs

SMILES:
N1NC(=O)CC1c1ccc(cc1)B(O)O
Canonical SMILES:
OB(c1ccc(cc1)C1NNC(=O)C1)O
InChI:
InChI=1S/C9H11BN2O3/c13-9-5-8(11-12-9)6-1-3-7(4-2-6)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)
InChIKey:
INZPXASHKGKJCN-UHFFFAOYSA-N

Cite this record

CBID:92741 http://www.chembase.cn/molecule-92741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(5-oxopyrazolidin-3-yl)phenyl]boronic acid
IUPAC Traditional name
4-(5-oxopyrazolidin-3-yl)phenylboronic acid
Synonyms
4-(5-Oxopyrazolidin-3-yl)benzeneboronic acid 96%
5-(4-Boronophenyl)pyrazolidin-3-one
4-(5-Oxo-3-pyrazolidinyl)benzeneboronic acid
4-(5-羰基-3-吡唑烷基)苯硼酸
CAS Number
874290-64-9
MDL Number
MFCD08235074
PubChem SID
162079439
PubChem CID
44119849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.741431  H Acceptors
H Donor LogD (pH = 5.5) 0.5316215 
LogD (pH = 7.4) 0.5131613  Log P 0.5324 
Molar Refractivity 60.2461 cm3 Polarizability 20.978504 Å3
Polar Surface Area 81.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187-189°C expand Show data source
187-189°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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