8008-6712 Screening compound: 2-isopropyl-5-methylcyclohexyl 2-(4-ethoxyphenyl)-1,3-dioxo-5-isoindolinecarboxylate

8008-6712 Screening compound: 2-isopropyl-5-methylcyclohexyl 2-(4-ethoxyphenyl)-1,3-dioxo-5-isoindolinecarboxylate
8008-6712 Screening compound: 2-isopropyl-5-methylcyclohexyl 2-(4-ethoxyphenyl)-1,3-dioxo-5-isoindolinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-6712
2-isopropyl-5-methylcyclohexyl 2-(4-ethoxyphenyl)-1,3-dioxo-5-isoindolinecarboxylate

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

8008-6712

Molecular Formula

C27H31NO5 (C27 H31 NO5)

Compound Name

2-isopropyl-5-methylcyclohexyl 2-(4-ethoxyphenyl)-1,3-dioxo-5-isoindolinecarboxylate

IUPAC name

5-methyl-2-(propan-2-yl)cyclohexyl 2-(4-ethoxyphenyl)-13-dioxo-23-dihydro-1H-isoindole-5-carboxylate

SMILES

CCOc(cc1)ccc1N(C(c(cc1)c2cc1C(OC(CC(C)CC1)C1C(C)C)=O)=O)C2=O

InChI

InChI=1S/C27H31NO5/c1-5-32-20-10-8-19(9-11-20)28-25(29)22-13-7-18(15-23(22)26(28)30)27(31)33-24-14-17(4)6-12-21(24)16(2)3/h7-11,13,15-17,21,24H,5-6,12,14H2,1-4H3

InChI Key

COHHINVPZAHRJL-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.707

Distribution Coefficient, logD

6.707

Water Solubility, LogSw

-5.59

Polar Surface Area

56.030

Acid Dissociation Constant (pKa)

26.04

Base Dissociation Constant (pKb)

-7.18

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

44.44

8008-6712 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8008-6712 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-6712?
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What is the minimum amount of 8008-6712 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-6712
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-6712
  • 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 8008-6712 available by request