Compound W

Inquiry

Molecular Formula:

C19H12N2O8

Molecular Weight:

396.31

CAS Number:

173550-33-9

Catalog Number:

173550-33-9

Product Information

Molecular Formula:

C19H12N2O8

Molecular Weight:

396.31

Description

Compound W, also called 3,5-bis(4-Nitrophenoxy)benzoic acid, a 3,3'-diiodothyronine sulfate cross-reactive substance, is an inhibitor of γ-secretase which causes a decrease in the released levels of Aβ42 and notch-1 Aβ-like peptide 25 (Nβ25).

Synonyms

3,5-bis(4-Nitrophenoxy)benzoic acid; 173550-33-9; gamma-Secretase Modulator, CW; ACMC-1CUIP; SCHEMBL264541; CHEMBL1553155; CTK8B1007;
JOSXKPZXMVHRKU-UHFFFAOYSA-; DTXSID10587892; JOSXKPZXMVHRKU-UHFFFAOYSA-N; HMS3269J17; ZINC2576957; ANW-22664; MFCD02093450; AKOS015833412;
3,5-bis (4-nitrophenoxy) benzoic acid; NCGC00167814-01; AJ-42568; AK-63150; EN002659; OR182673; KB-234083; TR-007681; B2120; Compound W|CW|3,5-Bis(4-nitrophenoxy)benzoic acid; BRD-K98143539-001-01-4; I14-62910

IUPAC Name

3,5-bis(4-nitrophenoxy)benzoic acid

Canonical SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC2=CC(=CC(=C2)C(=O)O)OC3=CC=C(C=C3)[N+](=O)[O-]

InChI

1S/C19H12N2O8/c22-19(23)12-9-17(28-15-5-1-13(2-6-15)20(24)25)11-18(10-12)29-16-7-3-14(4-8-16)21(26)27/h1-11H,(H,22,23)

InChI Key

JOSXKPZXMVHRKU-UHFFFAOYSA-N

Melting Point

577.655°C at 760 mmHg

Purity

>98.0%(T)(HPLC)

Density

1.485 g/cm3

Solubility

Soluble to 100 mM in DMSO, to 5 mM in ethanol, and to 5 mM in 1.1eq. NaOH.

Appearance

Yellow solid

Storage

Store in a cool and dry place and at 0 - 4°C for short term (days to weeks) or -23°C for long term (months to years).

Computed Properties

XLogP3

4.2

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

396.05936535 g/mol

Monoisotopic Mass

396.05936535 g/mol

Topological Polar Surface Area

147Å²

Heavy Atom Count

Formal Charge

Complexity

544

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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Compound W

Product Information

Computed Properties

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