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NCX 466

CAT: 0607-B5634-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B5634-10Size:10 mg
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Description
cyclooxygenase (COX)-inhibiting nitric oxide (NO) donor
CAS Number
1262956-64-8
Product Name Alternative
(S)-(S)-5,6-bis(nitrooxy)hexyl 2-(6-methoxynaphthalen-2-yl)propanoate
Field of Research
Neuroscience COX
Form
Pale yellow oil
Solubility
<43.64mg/ml in DMSO; <43.64mg/ml in ethanol
Smiles
C[C@@](C(OCCCC[C@@](ON(=O)=O)([H])CON(=O)=O)=O)([H])C1=CC2=CC=C(OC)C=C2C=C1
Molecular Formula
C20H24N2O9
Molecular Weight
436.41
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

[(5S)-5,6-dinitrooxyhexyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CAS Number1262956-64-8
PubChem CID49855334
IUPAC Name[(5S)-5,6-dinitrooxyhexyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
Molecular FormulaC20H24N2O9
Molecular Weight436.4
XLogP4.8
Topological Polar Surface Area146
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count31
Formal Charge0
Complexity592
SMILES
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C20H24N2O9/c1-14(15-6-7-17-12-18(28-2)9-8-16(17)11-15)20(23)29-10-4-3-5-19(31-22(26)27)13-30-21(24)25/h6-9,11-12,14,19H,3-5,10,13H2,1-2H3/t14-,19-/m0/s1
InChIKey
QTUSNUCZIUBIBF-LIRRHRJNSA-N
Chemical Structure
2D Structure
2D structure of [(5S)-5,6-dinitrooxyhexyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CAS: 1262956-64-8
CID: 49855334
Formula: C20H24N2O9
MW: 436.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.4
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass436.14818035
Monoisotopic Mass436.14818035
Topological Polar Surface Area146 Ų
Heavy Atom Count31
Formal Charge0
Complexity592
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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