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MFCD09040770 molecular structure
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2-hydrazinyl-5-(trifluoromethyl)-1,3-benzothiazole

ChemBase ID: 280147
Molecular Formular: C8H6F3N3S
Molecular Mass: 233.2135496
Monoisotopic Mass: 233.02345287
SMILES and InChIs

SMILES:
n1c(sc2c1cc(C(F)(F)F)cc2)NN
Canonical SMILES:
NNc1sc2c(n1)cc(cc2)C(F)(F)F
InChI:
InChI=1S/C8H6F3N3S/c9-8(10,11)4-1-2-6-5(3-4)13-7(14-12)15-6/h1-3H,12H2,(H,13,14)
InChIKey:
WMGILRGFFUZVAS-UHFFFAOYSA-N

Cite this record

CBID:280147 http://www.chembase.cn/molecule-280147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydrazinyl-5-(trifluoromethyl)-1,3-benzothiazole
IUPAC Traditional name
2-hydrazinyl-5-(trifluoromethyl)-1,3-benzothiazole
Synonyms
2-hydrazino-5-(trifluoromethyl)-1,3-benzothiazole
MDL Number
MFCD09040770
PubChem SID
180665678
PubChem CID
10609655

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87223 external link Add to cart Please log in.
Data Source Data ID
PubChem 10609655 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9994805  H Acceptors
H Donor LogD (pH = 5.5) 2.6713505 
LogD (pH = 7.4) 2.6846387  Log P 3.0672128 
Molar Refractivity 52.2824 cm3 Polarizability 19.347015 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
219 - 221°C expand Show data source
Hydrophobicity(logP)
3.219 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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