BAY U6751

CAT: 0024-sc-257117Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-257117Size:5 mg

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CAS Number

114290-51-6

Chemical Information

Disodium 4-(2-chlorophenyl)-1-ethyl-6-methyl-5-{[(propan-2-yl)oxy]carbonyl}-1,4-dihydropyridine-2,3-dicarboxylate

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CAS Number	114290-51-6
PubChem CID	21284343
IUPAC Name	disodium;4-(2-chlorophenyl)-1-ethyl-6-methyl-5-propan-2-yloxycarbonyl-4H-pyridine-2,3-dicarboxylate
Molecular Formula	C20H20ClNNa2O6
Molecular Weight	451.8
Topological Polar Surface Area	110
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	715

SMILES

CCN1C(=C(C(C(=C1C(=O)[O-])C(=O)[O-])C2=CC=CC=C2Cl)C(=O)OC(C)C)C.[Na+].[Na+]

InChI

InChI=1S/C20H22ClNO6.2Na/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26;;/h6-10,15H,5H2,1-4H3,(H,23,24)(H,25,26);;/q;2*+1/p-2

InChIKey

HMSJRRPUSVSTGT-UHFFFAOYSA-L

Chemical Structure

2D Structure

CAS: 114290-51-6

CID: 21284343

Formula: C20H20ClNNa2O6

MW: 451.8

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	451.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	451.0774536
Monoisotopic Mass	451.0774536
Topological Polar Surface Area	110 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	715
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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