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154136-31-9 molecular structure
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4-hydrazinyl-2-(trifluoromethyl)quinazoline

ChemBase ID: 39750
Molecular Formular: C9H7F3N4
Molecular Mass: 228.1738896
Monoisotopic Mass: 228.0622809
SMILES and InChIs

SMILES:
c1cccc2c1c(nc(n2)C(F)(F)F)NN
Canonical SMILES:
NNc1nc(nc2c1cccc2)C(F)(F)F
InChI:
InChI=1S/C9H7F3N4/c10-9(11,12)8-14-6-4-2-1-3-5(6)7(15-8)16-13/h1-4H,13H2,(H,14,15,16)
InChIKey:
OBZZCRXGECYMPR-UHFFFAOYSA-N

Cite this record

CBID:39750 http://www.chembase.cn/molecule-39750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydrazinyl-2-(trifluoromethyl)quinazoline
IUPAC Traditional name
4-hydrazinyl-2-(trifluoromethyl)quinazoline
Synonyms
4-Hydrazino-2-(trifluoromethyl)quinazoline
[2-(Trifluoromethyl)quinazolin-4-yl]hydrazine
4-Hydrazino-2-(trifluoromethyl)-1,3-benzodiazine
CAS Number
154136-31-9
MDL Number
MFCD00793693
PubChem SID
161003057
PubChem CID
1475464

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.786215  H Acceptors
H Donor LogD (pH = 5.5) 2.9636443 
LogD (pH = 7.4) 2.972397  Log P 2.9725099 
Molar Refractivity 54.4553 cm3 Polarizability 19.706985 Å3
Polar Surface Area 63.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
258 - 261 °C expand Show data source
258-261°C expand Show data source
Hydrophobicity(logP)
2.475 expand Show data source
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
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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