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Nifedipine-d6

CAT: 0572-TRC-N457002-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N457002-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1188266-14-9
Hazard Statement
Harmful if swallowed
Smiles
[2H]C([2H])([2H])OC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC([2H])([2H])[2H])C
Molecular Formula
C17 2H6 H12 N2 O6
Molecular Weight
352.37
InChI
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3/i3D3,4D3
Additionnal Information
IUPAC name: bis(trideuteriomethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3,5-Di(methyl-d3) 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate
CAS Number1188266-14-9
PubChem CID45040023
IUPAC Namebis(trideuteriomethyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Molecular FormulaC17H18N2O6
Molecular Weight352.37
XLogP2.2
Topological Polar Surface Area110
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity608
SMILES
[2H]C([2H])([2H])OC(=O)C1=C(NC(=C(C1C2=CC=CC=C2[N+](=O)[O-])C(=O)OC([2H])([2H])[2H])C)C
InChI
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3/i3D3,4D3
InChIKey
HYIMSNHJOBLJNT-LIJFRPJRSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Di(methyl-d3) 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate
CAS: 1188266-14-9
CID: 45040023
Formula: C17H18N2O6
MW: 352.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.37
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass352.15414677
Monoisotopic Mass352.15414677
Topological Polar Surface Area110 Ų
Heavy Atom Count25
Formal Charge0
Complexity608
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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