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874668-62-9 molecular structure
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6-(benzyloxy)-1H-indazole

ChemBase ID: 276956
Molecular Formular: C14H12N2O
Molecular Mass: 224.25788
Monoisotopic Mass: 224.09496301
SMILES and InChIs

SMILES:
n1[nH]c2c(c1)ccc(c2)OCc1ccccc1
Canonical SMILES:
c1ccc(cc1)COc1ccc2c(c1)[nH]nc2
InChI:
InChI=1S/C14H12N2O/c1-2-4-11(5-3-1)10-17-13-7-6-12-9-15-16-14(12)8-13/h1-9H,10H2,(H,15,16)
InChIKey:
PMKBUGNQHOFKQS-UHFFFAOYSA-N

Cite this record

CBID:276956 http://www.chembase.cn/molecule-276956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(benzyloxy)-1H-indazole
IUPAC Traditional name
6-(benzyloxy)-1H-indazole
Synonyms
6-(benzyloxy)-1H-indazole
6-BENZYLOXY-1H-INDAZOLE
CAS Number
874668-62-9
MDL Number
MFCD05664005
PubChem SID
164332866
PubChem CID
11535911

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11535911 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.849679  H Acceptors
H Donor LogD (pH = 5.5) 2.8630853 
LogD (pH = 7.4) 2.8631077  Log P 2.8631096 
Molar Refractivity 67.1489 cm3 Polarizability 26.79742 Å3
Polar Surface Area 37.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
166 - 168°C expand Show data source
Hydrophobicity(logP)
3.733 expand Show data source
Purity
95% expand Show data source
95+% 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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