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955315-33-0 molecular structure
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6-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-3-ol

ChemBase ID: 812463
Molecular Formular: C17H10F6N2O
Molecular Mass: 372.2645192
Monoisotopic Mass: 372.06973227
SMILES and InChIs

SMILES:
n1cc(ccc1Cc1c2c(c(ccc2)C(F)(F)F)nc(c1)C(F)(F)F)O
Canonical SMILES:
Oc1ccc(nc1)Cc1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C17H10F6N2O/c18-16(19,20)13-3-1-2-12-9(6-10-4-5-11(26)8-24-10)7-14(17(21,22)23)25-15(12)13/h1-5,7-8,26H,6H2
InChIKey:
ASDDZKNGQMDDPD-UHFFFAOYSA-N

Cite this record

CBID:812463 http://www.chembase.cn/molecule-812463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-3-ol
IUPAC Traditional name
6-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-3-ol
Synonyms
6-(2,8-BIS-TRIFLUOROMETHYL-QUINOLIN-4-YLMETHYL)-PYRIDIN-3-OL
CAS Number
955315-33-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32654 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32654 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.414895  H Acceptors
H Donor LogD (pH = 5.5) 4.636528 
LogD (pH = 7.4) 4.7116275  Log P 4.71692 
Molar Refractivity 80.6921 cm3 Polarizability 30.304157 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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