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Nifedipine Impurity 73

CAT: 1299-RM-N060473-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N060473-01Size:10 mg
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CAS Number
108139-80-6
Synonyms
Dimethyl 4,6-dimethyl-2- (2-nitrophenyl) -1,2-dihydropyridine-3,5-dicarboxylate
Molecular Formula
C17H18N2O6
Molecular Weight
346.34
Target Alternative Name
Nifedipine

Chemical Information

Dimethyl 4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
CAS Number108139-80-6
PubChem CID3635070
IUPAC Namedimethyl 4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
Molecular FormulaC17H18N2O6
Molecular Weight346.3
XLogP2.1
Topological Polar Surface Area110
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity646
SMILES
CC1=C(C(NC(=C1C(=O)OC)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)10(2)18-15(14(9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
InChIKey
WUAMNDZWHCYHPZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl 4,6-dimethyl-2-(2-nitrophenyl)-1,2-dihydropyridine-3,5-dicarboxylate
CAS: 108139-80-6
CID: 3635070
Formula: C17H18N2O6
MW: 346.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.3
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass346.11648630
Monoisotopic Mass346.11648630
Topological Polar Surface Area110 Ų
Heavy Atom Count25
Formal Charge0
Complexity646
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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