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34252-54-5 molecular structure
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2-methyl-2H-indazole-3-carbaldehyde

ChemBase ID: 92501
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
n1(c(c2c(n1)cccc2)C=O)C
Canonical SMILES:
O=Cc1n(C)nc2c1cccc2
InChI:
InChI=1S/C9H8N2O/c1-11-9(6-12)7-4-2-3-5-8(7)10-11/h2-6H,1H3
InChIKey:
SMWLSZQHLMZHHV-UHFFFAOYSA-N

Cite this record

CBID:92501 http://www.chembase.cn/molecule-92501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2H-indazole-3-carbaldehyde
IUPAC Traditional name
2-methyl-2H-indazole-3-carbaldehyde
2-methylindazole-3-carbaldehyde
Synonyms
2-methyl-2H-indazole-3-carbaldehyde
2-Methyl-2H-indazole-3-carboxaldehyde 97%
CAS Number
34252-54-5
MDL Number
MFCD00839530
PubChem SID
162079199
PubChem CID
818117

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4089339  LogD (pH = 7.4) 1.4089364 
Log P 1.4089364  Molar Refractivity 57.5011 cm3
Polarizability 18.32346 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
75-77°C expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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