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7746-29-4 molecular structure
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6-methoxy-3-methyl-2H-indazole

ChemBase ID: 66982
Molecular Formular: C9H10N2O
Molecular Mass: 162.1885
Monoisotopic Mass: 162.07931295
SMILES and InChIs

SMILES:
[nH]1nc(c2ccc(cc12)OC)C
Canonical SMILES:
COc1ccc2c(c1)[nH]nc2C
InChI:
InChI=1S/C9H10N2O/c1-6-8-4-3-7(12-2)5-9(8)11-10-6/h3-5H,1-2H3,(H,10,11)
InChIKey:
VDRWFBGSDLRPLK-UHFFFAOYSA-N

Cite this record

CBID:66982 http://www.chembase.cn/molecule-66982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-3-methyl-2H-indazole
6-methoxy-3-methyl-1H-indazole
IUPAC Traditional name
6-methoxy-3-methyl-2H-indazole
6-methoxy-3-methyl-1H-indazole
Synonyms
6-Methoxy-3-methyl-1H-indazole
CAS Number
7746-29-4
MDL Number
MFCD07780793
PubChem SID
162032718
PubChem CID
22290992

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22290992 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.223218  H Acceptors
H Donor LogD (pH = 5.5) 1.6945007 
LogD (pH = 7.4) 1.694645  Log P 1.694647 
Molar Refractivity 47.4365 cm3 Polarizability 18.937323 Å3
Polar Surface Area 37.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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