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590418-08-9 molecular structure
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(1-methyl-1H-indazol-5-yl)boronic acid

ChemBase ID: 64343
Molecular Formular: C8H9BN2O2
Molecular Mass: 175.98026
Monoisotopic Mass: 176.07570794
SMILES and InChIs

SMILES:
n1n(c2c(c1)cc(B(O)O)cc2)C
Canonical SMILES:
OB(c1ccc2c(c1)cnn2C)O
InChI:
InChI=1S/C8H9BN2O2/c1-11-8-3-2-7(9(12)13)4-6(8)5-10-11/h2-5,12-13H,1H3
InChIKey:
FPZFXDGMBDJLHR-UHFFFAOYSA-N

Cite this record

CBID:64343 http://www.chembase.cn/molecule-64343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-methyl-1H-indazol-5-yl)boronic acid
IUPAC Traditional name
1-methylindazol-5-ylboronic acid
Synonyms
1-Methyl-1H-indazol-5-yl-5-boronic acid
5-Borono-1-methyl-1H-indazole
1-Methyl-1H-indazole-5-boronic acid
CAS Number
590418-08-9
MDL Number
MFCD09870052
PubChem SID
162030082
PubChem CID
22558910

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.680754  H Acceptors
H Donor LogD (pH = 5.5) 1.0080096 
LogD (pH = 7.4) 0.98624104  Log P 1.0083 
Molar Refractivity 55.8346 cm3 Polarizability 19.609114 Å3
Polar Surface Area 58.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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