5665-0061 Screening compound: 1,3-bis(propan-2-yl) 4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate

5665-0061 Screening compound: 1,3-bis(propan-2-yl) 4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
5665-0061 Screening compound: 1,3-bis(propan-2-yl) 4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5665-0061
1,3-bis(propan-2-yl) 4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate

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

5665-0061

Molecular Formula

C21H27NO8 (C21 H27 NO8)

Compound Name

1,3-bis(propan-2-yl) 4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate

IUPAC name

13-bis(propan-2-yl) 4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-13-dicarboxylate

SMILES

CC(C)OC(C(C(C(C(OC(C)C)=O)C(C1)=O)c(cc2)ccc2[N+]([O-])=O)C1(C)O)=O

InChI

InChI=1S/C21H27NO8/c1-11(2)29-19(24)17-15(23)10-21(5,26)18(20(25)30-12(3)4)16(17)13-6-8-14(9-7-13)22(27)28/h6-9,11-12,16-18,26H,10H2,1-5H3

InChI Key

AQIDWBRXCNUVNG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02046559

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.45

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.060

Distribution Coefficient, logD

3.055

Water Solubility, LogSw

-3.31

Polar Surface Area

102.979

Acid Dissociation Constant (pKa)

9.33

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

57.10

5665-0061 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 5665-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5665-0061?
Check Price and Availability of 5665-0061, 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 5665-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5665-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5665-0061
  • 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 5665-0061 available by request