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1000340-51-1 molecular structure
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7-methyl-1H-indazole-3-carbaldehyde

ChemBase ID: 66634
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
[nH]1nc(c2cccc(c12)C)C=O
Canonical SMILES:
Cc1cccc2c1[nH]nc2C=O
InChI:
InChI=1S/C9H8N2O/c1-6-3-2-4-7-8(5-12)10-11-9(6)7/h2-5H,1H3,(H,10,11)
InChIKey:
ZAOWDKPCEJINJP-UHFFFAOYSA-N

Cite this record

CBID:66634 http://www.chembase.cn/molecule-66634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methyl-1H-indazole-3-carbaldehyde
IUPAC Traditional name
7-methyl-1H-indazole-3-carbaldehyde
Synonyms
7-Methyl-1H-indazole-3-carbaldehyde
CAS Number
1000340-51-1
MDL Number
MFCD09027036
PubChem SID
162032371
PubChem CID
21032425

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.395481  H Acceptors
H Donor LogD (pH = 5.5) 2.1967683 
LogD (pH = 7.4) 2.1963465  Log P 2.1967745 
Molar Refractivity 47.3131 cm3 Polarizability 18.318974 Å3
Polar Surface Area 45.75 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
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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