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1245816-25-4 molecular structure
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(3-methyl-1H-indazol-5-yl)boronic acid

ChemBase ID: 65091
Molecular Formular: C8H9BN2O2
Molecular Mass: 175.98026
Monoisotopic Mass: 176.07570794
SMILES and InChIs

SMILES:
c1(ccc2[nH]nc(c2c1)C)B(O)O
Canonical SMILES:
OB(c1ccc2c(c1)c(C)n[nH]2)O
InChI:
InChI=1S/C8H9BN2O2/c1-5-7-4-6(9(12)13)2-3-8(7)11-10-5/h2-4,12-13H,1H3,(H,10,11)
InChIKey:
MJPMZQXVUISBFX-UHFFFAOYSA-N

Cite this record

CBID:65091 http://www.chembase.cn/molecule-65091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-methyl-1H-indazol-5-yl)boronic acid
IUPAC Traditional name
3-methyl-1H-indazol-5-ylboronic acid
Synonyms
3-Methyl-1H-indazole-5-boronic acid
3-Methyl-1H-indazol-5-yl-5-boronic acid
CAS Number
1245816-25-4
MDL Number
MFCD12028643
PubChem SID
162030830
PubChem CID
44119478

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.678537  H Acceptors
H Donor LogD (pH = 5.5) 1.2320305 
LogD (pH = 7.4) 1.21023  Log P 1.2324 
Molar Refractivity 45.2101 cm3 Polarizability 19.609331 Å3
Polar Surface Area 69.14 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 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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