8012-9475 Screening compound: 3-(3,5-dichloro-2-hydroxyphenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

8012-9475 Screening compound: 3-(3,5-dichloro-2-hydroxyphenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid
8012-9475 Screening compound: 3-(3,5-dichloro-2-hydroxyphenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9475
3-(3,5-dichloro-2-hydroxyphenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-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

8012-9475

Molecular Formula

C20H16Cl2N2O5 (C20 H16 Cl2 N2 O5)

Compound Name

3-(3,5-dichloro-2-hydroxyphenyl)-1-methyl-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylic acid

IUPAC name

3-(35-dichloro-2-hydroxyphenyl)-1-methyl-46-dioxo-5-phenyl-octahydropyrrolo[34-c]pyrrole-1-carboxylic acid

SMILES

CC(C(C1C(N2c3ccccc3)=O)C2=O)(C(O)=O)NC1c1cc(Cl)cc(Cl)c1O

InChI

InChI=1S/C20H16Cl2N2O5/c1-20(19(28)29)14-13(15(23-20)11-7-9(21)8-12(22)16(11)25)17(26)24(18(14)27)10-5-3-2-4-6-10/h2-8,13-15,23,25H,1H3,(H,28,29)

InChI Key

WBWVRQXTMKZDIX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03308082

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.26

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.517

Distribution Coefficient, logD

0.168

Water Solubility, LogSw

-3.16

Polar Surface Area

85.704

Acid Dissociation Constant (pKa)

5.05

Base Dissociation Constant (pKb)

4.38

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

25.00

8012-9475 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-9475 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9475?
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What is the minimum amount of 8012-9475 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9475
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9475
  • 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 8012-9475 available by request