3094-0017 Screening compound: 3-(2-chloro-4,5-difluorophenyl)oxirane-2-carboxylic acid

3094-0017 Screening compound: 3-(2-chloro-4,5-difluorophenyl)oxirane-2-carboxylic acid
3094-0017 Screening compound: 3-(2-chloro-4,5-difluorophenyl)oxirane-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3094-0017
3-(2-chloro-4,5-difluorophenyl)oxirane-2-carboxylic 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

3094-0017

Molecular Formula

C9H5ClF2O3 (C9 H5 ClF2 O3)

Compound Name

3-(2-chloro-4,5-difluorophenyl)oxirane-2-carboxylic acid

IUPAC name

3-(2-chloro-45-difluorophenyl)oxirane-2-carboxylic acid

SMILES

OC(C1OC1c(cc(c(F)c1)F)c1Cl)=O

InChI

InChI=1S/C9H5ClF2O3/c10-4-2-6(12)5(11)1-3(4)7-8(15-7)9(13)14/h1-2,7-8H,(H,13,14)

InChI Key

IFGYUMKPTJRVMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02086148

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

234.59

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.173

Distribution Coefficient, logD

-1.050

Water Solubility, LogSw

-2.45

Polar Surface Area

37.099

Acid Dissociation Constant (pKa)

4.18

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.20

3094-0017 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3094-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3094-0017?
Check Price and Availability of 3094-0017, 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 3094-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3094-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3094-0017
  • 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 3094-0017 available by request