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439094-96-9 molecular structure
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2,4-bis(trifluoromethyl)imidazo[1,2-a]1,8-naphthyridine-8-carboxylic acid

ChemBase ID: 39719
Molecular Formular: C13H5F6N3O2
Molecular Mass: 349.1881192
Monoisotopic Mass: 349.02859574
SMILES and InChIs

SMILES:
c1c(nc2c(c1C(F)(F)F)ccc1n2cc(n1)C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)c1cn2c(n1)ccc1c2nc(cc1C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C13H5F6N3O2/c14-12(15,16)6-3-8(13(17,18)19)21-10-5(6)1-2-9-20-7(11(23)24)4-22(9)10/h1-4H,(H,23,24)
InChIKey:
WUPWHEKPOBYAMX-UHFFFAOYSA-N

Cite this record

CBID:39719 http://www.chembase.cn/molecule-39719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-bis(trifluoromethyl)imidazo[1,2-a]1,8-naphthyridine-8-carboxylic acid
IUPAC Traditional name
2,4-bis(trifluoromethyl)imidazo[1,2-a]1,8-naphthyridine-8-carboxylic acid
Synonyms
2,4-Bis(trifluoromethyl)imidazo[1,2-a][1,8]-naphthyridine-8-carboxylic acid
2,4-Bis(trifluoromethyl)-8-carboxyimidazo[1,2-a][1,8]naphthyridine
2,4-Bis(trifluoromethyl)imidazo[1,2-a][1,8]naphthyridine-8-carboxylic acid
CAS Number
439094-96-9
MDL Number
MFCD03425718
PubChem SID
161003026
PubChem CID
2782975

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9932842  H Acceptors
H Donor LogD (pH = 5.5) 0.9073864 
LogD (pH = 7.4) -0.30871835  Log P 1.8477762 
Molar Refractivity 68.5194 cm3 Polarizability 24.43563 Å3
Polar Surface Area 67.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
281 - 283 °C expand Show data source
281-283°C expand Show data source
Storage Warning
Harmful/Irritant 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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