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850364-08-8 molecular structure
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4-(benzyloxy)-1H-indazole

ChemBase ID: 282653
Molecular Formular: C14H12N2O
Molecular Mass: 224.25788
Monoisotopic Mass: 224.09496301
SMILES and InChIs

SMILES:
c12c([nH]nc2)cccc1OCc1ccccc1
Canonical SMILES:
c1ccc(cc1)COc1cccc2c1cn[nH]2
InChI:
InChI=1S/C14H12N2O/c1-2-5-11(6-3-1)10-17-14-8-4-7-13-12(14)9-15-16-13/h1-9H,10H2,(H,15,16)
InChIKey:
KTYOLSBHUABXAW-UHFFFAOYSA-N

Cite this record

CBID:282653 http://www.chembase.cn/molecule-282653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(benzyloxy)-1H-indazole
IUPAC Traditional name
4-(benzyloxy)-1H-indazole
Synonyms
4-(benzyloxy)-1H-indazole
CAS Number
850364-08-8
MDL Number
MFCD06858676
PubChem SID
180668184
PubChem CID
23134473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23134473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.947677  H Acceptors
H Donor LogD (pH = 5.5) 2.8630788 
LogD (pH = 7.4) 2.863108  Log P 2.8631096 
Molar Refractivity 67.1489 cm3 Polarizability 26.80064 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
125 - 127°C expand Show data source
Hydrophobicity(logP)
3.733 expand Show data source
Purity
95% expand Show data source
96% 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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