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1031417-46-5 molecular structure
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2-methyl-2H-indazole-6-carboxylic acid

ChemBase ID: 63153
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
c1cc2cn(nc2cc1C(=O)O)C
Canonical SMILES:
Cn1cc2c(n1)cc(cc2)C(=O)O
InChI:
InChI=1S/C9H8N2O2/c1-11-5-7-3-2-6(9(12)13)4-8(7)10-11/h2-5H,1H3,(H,12,13)
InChIKey:
NVLCMLWKXVOTAJ-UHFFFAOYSA-N

Cite this record

CBID:63153 http://www.chembase.cn/molecule-63153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2H-indazole-6-carboxylic acid
IUPAC Traditional name
2-methylindazole-6-carboxylic acid
Synonyms
2-Methylindazole-6-carboxylic acid
CAS Number
1031417-46-5
MDL Number
MFCD15071449
PubChem SID
162028892
PubChem CID
56973015

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 56973015 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8054154  H Acceptors
H Donor LogD (pH = 5.5) -0.2632122 
LogD (pH = 7.4) -1.8259947  Log P 1.4340159 
Molar Refractivity 58.2958 cm3 Polarizability 18.733198 Å3
Polar Surface Area 55.12 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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