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1239363-47-3 molecular structure
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(1H-pyrazol-5-yl)boronic acid

ChemBase ID: 19107
Molecular Formular: C3H5BN2O2
Molecular Mass: 111.895
Monoisotopic Mass: 112.04440781
SMILES and InChIs

SMILES:
c1(n[nH]cc1)B(O)O
Canonical SMILES:
OB(c1cc[nH]n1)O
InChI:
InChI=1S/C3H5BN2O2/c7-4(8)3-1-2-5-6-3/h1-2,7-8H,(H,5,6)
InChIKey:
NEUWPDLMDVINSN-UHFFFAOYSA-N

Cite this record

CBID:19107 http://www.chembase.cn/molecule-19107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1H-pyrazol-5-yl)boronic acid
(1H-pyrazol-3-yl)boronic acid
IUPAC Traditional name
2H-pyrazol-3-ylboronic acid
1H-pyrazol-3-ylboronic acid
Synonyms
1H-pyrazol-3-ylboronic acid
1H-Pyrazole-5-boronic acid
1H-Pyrazole-3-boronic acid hydrate
1H-Pyrazole-3-boronic acid
2H-Pyrazole-3-boronic acid
5-Borono-1H-pyrazole
PYRAZOLE-3-BORONIC ACID
1H-吡唑-3-硼酸水合物
CAS Number
1239363-47-3
376584-63-3
MDL Number
MFCD07368247
MFCD11044442
MFCD02020768
PubChem SID
160982414
PubChem CID
11251979

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.857261  H Acceptors
H Donor LogD (pH = 5.5) 0.6638983 
LogD (pH = 7.4) 0.53628474  Log P 0.6658 
Molar Refractivity 24.6044 cm3 Polarizability 10.407356 Å3
Polar Surface Area 69.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85-88°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
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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