5140-0391 Screening compound: 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetic acid

5140-0391 Screening compound: 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetic acid
5140-0391 Screening compound: 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5140-0391
2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetic 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

5140-0391

Molecular Formula

C16H22O4 (C16 H22 O4)

Compound Name

2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetic acid

IUPAC name

2-[4-(2-methoxyphenyl)-22-dimethyloxan-4-yl]acetic acid

SMILES

CC(C)(C1)OCCC1(CC(O)=O)c(cccc1)c1OC

InChI

InChI=1S/C16H22O4/c1-15(2)11-16(8-9-20-15,10-14(17)18)12-6-4-5-7-13(12)19-3/h4-7H,8-11H2,1-3H3,(H,17,18)/t16-/m1/s1

InChI Key

PEYISLNVIWVSIF-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD01544783

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

278.35

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.643

Distribution Coefficient, logD

-0.096

Water Solubility, LogSw

-2.85

Polar Surface Area

43.372

Acid Dissociation Constant (pKa)

4.66

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.25

5140-0391 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Fragment Library (4274 compounds)

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

Cardiovascular Library (22201 compounds)

STING Agonist Library (5895 compounds)

Soluble Diversity Library (15920 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • 3D
  • Fragments
Therapeutical areas:
  • Cardiovascular
  • Cancer
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 5140-0391 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5140-0391?
Check Price and Availability of 5140-0391, 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 5140-0391 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5140-0391
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5140-0391
  • 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 5140-0391 available by request