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1159511-22-4 molecular structure
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1-(1H-indazol-7-yl)ethan-1-one

ChemBase ID: 63526
Molecular Formular: C9H8N2O
Molecular Mass: 160.17262
Monoisotopic Mass: 160.06366289
SMILES and InChIs

SMILES:
n1cc2c(c(ccc2)C(=O)C)[nH]1
Canonical SMILES:
CC(=O)c1cccc2c1[nH]nc2
InChI:
InChI=1S/C9H8N2O/c1-6(12)8-4-2-3-7-5-10-11-9(7)8/h2-5H,1H3,(H,10,11)
InChIKey:
BTLVDERQIQFTRL-UHFFFAOYSA-N

Cite this record

CBID:63526 http://www.chembase.cn/molecule-63526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-indazol-7-yl)ethan-1-one
IUPAC Traditional name
1-(1H-indazol-7-yl)ethanone
Synonyms
7-Acetyl-1H-indazole
1-(1H-Indazol-7-yl)ethan-1-one
CAS Number
1159511-22-4
MDL Number
MFCD11869765
PubChem SID
162029265
PubChem CID
44119224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.404155  H Acceptors
H Donor LogD (pH = 5.5) 0.85394937 
LogD (pH = 7.4) 0.8539509  Log P 0.8539552 
Molar Refractivity 46.4759 cm3 Polarizability 18.391235 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
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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