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(±) -Bay K 8644

CAT: 0024-sc-203324ASize: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-203324ASize:5 mg
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CAS Number
71145-03-4

Chemical Information

Methyl 1,4-dihydro-2,6-dimethyl-5-nitro-4-(2-(trifluoromethyl)phenyl)-3-pyridinecarboxylate

Methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is a pentasubstituted dihydropyridine carrying methoxycarbonyl, 2-(trifluoromethyl)phenyl and nitro substituents at positions 3, 4 and 5 respectively as well as two methyl substituents at positions 2 and 6. It is a methyl ester, a C-nitro compound, a dihydropyridine and a member of (trifluoromethyl)benzenes.

CAS Number71145-03-4
PubChem CID2303
IUPAC Namemethyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30
XLogP3.4
Topological Polar Surface Area84.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity634
SMILES
CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC
InChI
InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3
InChIKey
ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 1,4-dihydro-2,6-dimethyl-5-nitro-4-(2-(trifluoromethyl)phenyl)-3-pyridinecarboxylate
CAS: 71145-03-4
CID: 2303
Formula: C16H15F3N2O4
MW: 356.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.30
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass356.09839145
Monoisotopic Mass356.09839145
Topological Polar Surface Area84.2 Ų
Heavy Atom Count25
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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