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885277-92-9 molecular structure
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7-(trifluoromethoxy)-1H-indazole-3-carboxylic acid

ChemBase ID: 810393
Molecular Formular: C9H5F3N2O3
Molecular Mass: 246.1428096
Monoisotopic Mass: 246.02522669
SMILES and InChIs

SMILES:
c1(n[nH]c2c(cccc12)OC(F)(F)F)C(=O)O
Canonical SMILES:
OC(=O)c1n[nH]c2c1cccc2OC(F)(F)F
InChI:
InChI=1S/C9H5F3N2O3/c10-9(11,12)17-5-3-1-2-4-6(5)13-14-7(4)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKey:
LAJOFHIWXSUJIE-UHFFFAOYSA-N

Cite this record

CBID:810393 http://www.chembase.cn/molecule-810393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(trifluoromethoxy)-1H-indazole-3-carboxylic acid
IUPAC Traditional name
7-(trifluoromethoxy)-1H-indazole-3-carboxylic acid
Synonyms
7-TRIFLUOROMETHOXY-1H-INDAZOLE-3-CARBOXYLIC ACID
CAS Number
885277-92-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28892 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O28892 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1401196  H Acceptors
H Donor LogD (pH = 5.5) 0.4371759 
LogD (pH = 7.4) -0.68427396  Log P 2.7708526 
Molar Refractivity 46.0276 cm3 Polarizability 19.048637 Å3
Polar Surface Area 75.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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