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MFCD14560532 molecular structure
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1-(5-amino-3-chloro-1H-indazol-1-yl)ethan-1-one

ChemBase ID: 50679
Molecular Formular: C9H8ClN3O
Molecular Mass: 209.63232
Monoisotopic Mass: 209.03558957
SMILES and InChIs

SMILES:
n1(nc(c2c1ccc(c2)N)Cl)C(=O)C
Canonical SMILES:
Nc1ccc2c(c1)c(Cl)nn2C(=O)C
InChI:
InChI=1S/C9H8ClN3O/c1-5(14)13-8-3-2-6(11)4-7(8)9(10)12-13/h2-4H,11H2,1H3
InChIKey:
NNSZXSCAQXRFBM-UHFFFAOYSA-N

Cite this record

CBID:50679 http://www.chembase.cn/molecule-50679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-amino-3-chloro-1H-indazol-1-yl)ethan-1-one
IUPAC Traditional name
1-(5-amino-3-chloroindazol-1-yl)ethanone
Synonyms
1-(5-Amino-3-chloro-1H-indazol-1-yl)-1-ethanone
MDL Number
MFCD14560532
PubChem SID
162055442
PubChem CID
50853266

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50853266 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.016989  H Acceptors
H Donor LogD (pH = 5.5) 0.6104318 
LogD (pH = 7.4) 0.6114003  Log P 0.6114127 
Molar Refractivity 55.9099 cm3 Polarizability 21.47573 Å3
Polar Surface Area 60.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
194 - 196 °C expand Show data source
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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