8020-0525 Screening compound: (2E)-3-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]carbamoyl}prop-2-enoic acid

8020-0525 Screening compound: (2E)-3-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]carbamoyl}prop-2-enoic acid
8020-0525 Screening compound: (2E)-3-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]carbamoyl}prop-2-enoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-0525
(2E)-3-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]carbamoyl}prop-2-enoic 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

8020-0525

Molecular Formula

C13H13NO5 (C13 H13 NO5)

Compound Name

(2E)-3-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]carbamoyl}prop-2-enoic acid

IUPAC name

(2E)-3-{[(23-dihydro-14-benzodioxin-2-yl)methyl]carbamoyl}prop-2-enoic acid

SMILES

OC(/C=C/C(NCC1Oc(cccc2)c2OC1)=O)=O

InChI

InChI=1S/C13H13NO5/c15-12(5-6-13(16)17)14-7-9-8-18-10-3-1-2-4-11(10)19-9/h1-6,9H,7-8H2,(H,14,15)(H,16,17)/t9-/m0/s1

InChI Key

AYQPUBDBFWSNPV-VIFPVBQESA-N

MDL Number (MFCD)

MFCD12034805

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

263.25

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.420

Distribution Coefficient, logD

-2.625

Water Solubility, LogSw

-1.73

Polar Surface Area

68.773

Acid Dissociation Constant (pKa)

3.35

Base Dissociation Constant (pKb)

0.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

8020-0525 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8020-0525 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-0525?
Check Price and Availability of 8020-0525, 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 8020-0525 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-0525
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-0525
  • 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 8020-0525 available by request