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1025495-85-5 molecular structure
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[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]boronic acid

ChemBase ID: 57206
Molecular Formular: C11H13BN2O2
Molecular Mass: 216.04412
Monoisotopic Mass: 216.10700807
SMILES and InChIs

SMILES:
n1(nc(cc1C)C)c1ccc(cc1)B(O)O
Canonical SMILES:
Cc1nn(c(c1)C)c1ccc(cc1)B(O)O
InChI:
InChI=1S/C11H13BN2O2/c1-8-7-9(2)14(13-8)11-5-3-10(4-6-11)12(15)16/h3-7,15-16H,1-2H3
InChIKey:
OJUOPNGDUVRDFU-UHFFFAOYSA-N

Cite this record

CBID:57206 http://www.chembase.cn/molecule-57206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]boronic acid
IUPAC Traditional name
4-(3,5-dimethylpyrazol-1-yl)phenylboronic acid
Synonyms
[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]boranediol
(4-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)boronic acid
[4-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl]-boronic acid
CAS Number
1025495-85-5
MDL Number
MFCD08572133
PubChem SID
162061969
PubChem CID
16640532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16640532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.995244  H Acceptors
H Donor LogD (pH = 5.5) 1.7790475 
LogD (pH = 7.4) 1.7696508  Log P 1.7805 
Molar Refractivity 58.7064 cm3 Polarizability 24.137362 Å3
Polar Surface Area 58.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.187 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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