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41354-03-4 molecular structure
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1-benzyl-1H-indazole-3-carboxylic acid

ChemBase ID: 50945
Molecular Formular: C15H12N2O2
Molecular Mass: 252.26798
Monoisotopic Mass: 252.08987763
SMILES and InChIs

SMILES:
c1(nn(c2c1cccc2)Cc1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1nn(c2c1cccc2)Cc1ccccc1
InChI:
InChI=1S/C15H12N2O2/c18-15(19)14-12-8-4-5-9-13(12)17(16-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)
InChIKey:
CDRCOZFGMPTGBL-UHFFFAOYSA-N

Cite this record

CBID:50945 http://www.chembase.cn/molecule-50945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-1H-indazole-3-carboxylic acid
IUPAC Traditional name
1-benzylindazole-3-carboxylic acid
Synonyms
1-Benzyl-1H-indazole-3-carboxylic acid
CAS Number
41354-03-4
MDL Number
MFCD01631170
PubChem SID
162055708
PubChem CID
10562759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10562759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.116709  H Acceptors
H Donor LogD (pH = 5.5) 0.8326496 
LogD (pH = 7.4) -0.27111205  Log P 3.18789 
Molar Refractivity 82.7859 cm3 Polarizability 28.343174 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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