5340-2732 Screening compound: 1,3-di-tert-butyl 4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate

5340-2732 Screening compound: 1,3-di-tert-butyl 4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
5340-2732 Screening compound: 1,3-di-tert-butyl 4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5340-2732
1,3-di-tert-butyl 4-hydroxy-4-methyl-2-(3-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

5340-2732

Molecular Formula

C23H31NO8 (C23 H31 NO8)

Compound Name

1,3-di-tert-butyl 4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate

IUPAC name

13-di-tert-butyl 4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-13-dicarboxylate

SMILES

CC(C)(C)OC(C(C(C(C(OC(C)(C)C)=O)C(C1)=O)c2cccc([N+]([O-])=O)c2)C1(C)O)=O

InChI

InChI=1S/C23H31NO8/c1-21(2,3)31-19(26)17-15(25)12-23(7,28)18(20(27)32-22(4,5)6)16(17)13-9-8-10-14(11-13)24(29)30/h8-11,16-18,28H,12H2,1-7H3

InChI Key

KJUOOIWMFCZXRI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02029095

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.5

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

4.157

Distribution Coefficient, logD

4.155

Water Solubility, LogSw

-4.43

Polar Surface Area

101.840

Acid Dissociation Constant (pKa)

9.91

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

60.90

References: we are preparing a list of scientific research reports with 5340-2732 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5340-2732?
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What is the minimum amount of 5340-2732 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5340-2732
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5340-2732
  • 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 5340-2732 available by request