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Dehydro Nitrendipine

CAT: 1596-AR-N01649-02Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-N01649-02Size:100 Units
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CAS Number
89267-41-4
Synonyms
3-ethyl 5-methyl 2,6-dimethyl-4- (3-nitrophenyl) pyridine-3,5-dicarboxylate;2,6-Dimethyl-4- (3-nitrophenyl) -3,5-pyridinedicarboxylic Acid Ethyl Methyl Ester; Dehydronitrendipine
Molecular Formula
C18H18N2O6
Molecular Weight
358.35
API Name
Nitrendipine

Chemical Information

BAY-m 4786

inactive pyridine analog nitrendipine metabolite

CAS Number89267-41-4
PubChem CID146012
IUPAC Name3-O-ethyl 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Molecular FormulaC18H18N2O6
Molecular Weight358.3
XLogP3.2
Topological Polar Surface Area111
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity534
SMILES
CCOC(=O)C1=C(C(=C(N=C1C)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H18N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9H,5H2,1-4H3
InChIKey
YEHVABIPGJLMET-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BAY-m 4786
CAS: 89267-41-4
CID: 146012
Formula: C18H18N2O6
MW: 358.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.3
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass358.11648630
Monoisotopic Mass358.11648630
Topological Polar Surface Area111 Ų
Heavy Atom Count26
Formal Charge0
Complexity534
Isotope Atom Count0
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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