8017-8064 Screening compound: 3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-5-isoxazolecarboxylic acid

8017-8064 Screening compound: 3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-5-isoxazolecarboxylic acid
8017-8064 Screening compound: 3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-5-isoxazolecarboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-8064
3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-5-isoxazolecarboxylic acid

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8017-8064

Molecular Formula

C12H12ClNO5 (C12 H12 ClNO5)

Compound Name

3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-5-isoxazolecarboxylic acid

IUPAC name

3-(5-chloro-24-dimethoxyphenyl)-45-dihydro-12-oxazole-5-carboxylic acid

SMILES

COc(c(C(C1)=NOC1C(O)=O)c1)cc(OC)c1Cl

InChI

InChI=1S/C12H12ClNO5/c1-17-9-5-10(18-2)7(13)3-6(9)8-4-11(12(15)16)19-14-8/h3,5,11H,4H2,1-2H3,(H,15,16)/t11-/m1/s1

InChI Key

IDRVXUULWFWTEI-LLVKDONJSA-N

MDL Number (MFCD)

MFCD06006310

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

285.68

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.231

Distribution Coefficient, logD

-1.248

Water Solubility, LogSw

-2.91

Polar Surface Area

66.501

Acid Dissociation Constant (pKa)

3.92

Base Dissociation Constant (pKb)

-2.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

8017-8064 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

STING Agonist Library (5895 compounds)

New Agro Library (44492 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
  • Cancer
  • Immune system
Targets:
  • Nuclear receptors
  • Others
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8017-8064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-8064?
Check Price and Availability of 8017-8064, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8017-8064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-8064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-8064
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8017-8064 available by request