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1189746-27-7 molecular structure
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2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole

ChemBase ID: 64536
Molecular Formular: C14H19BN2O2
Molecular Mass: 258.12386
Monoisotopic Mass: 258.15395826
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cc2c(nn(c2)C)cc1
Canonical SMILES:
Cn1nc2c(c1)cc(cc2)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-6-7-12-10(8-11)9-17(5)16-12/h6-9H,1-5H3
InChIKey:
PFZWGNKMAGHYBG-UHFFFAOYSA-N

Cite this record

CBID:64536 http://www.chembase.cn/molecule-64536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
IUPAC Traditional name
2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
Synonyms
2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
2-Methyl-2H-indazole-5-boronic acid, pinacol ester
2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
2-Methyl-2H-indazole-5-boronic acid pinacol ester
CAS Number
1189746-27-7
MDL Number
MFCD11109436
PubChem SID
162030275
PubChem CID
44118253

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5755913  LogD (pH = 7.4) 3.5756 
Log P 3.5756  Molar Refractivity 80.6947 cm3
Polarizability 30.099762 Å3 Polar Surface Area 36.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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