1670-1688 Screening compound: 1,3-diethyl 4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate

1670-1688 Screening compound: 1,3-diethyl 4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
1670-1688 Screening compound: 1,3-diethyl 4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1670-1688
1,3-diethyl 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

1670-1688

Molecular Formula

C19H23NO8 (C19 H23 NO8)

Compound Name

1,3-diethyl 4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate

IUPAC name

13-diethyl 4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-13-dicarboxylate

SMILES

CCOC(C(C(C(C(OCC)=O)C(C1)=O)c(cc2)ccc2[N+]([O-])=O)C1(C)O)=O

InChI

InChI=1S/C19H23NO8/c1-4-27-17(22)15-13(21)10-19(3,24)16(18(23)28-5-2)14(15)11-6-8-12(9-7-11)20(25)26/h6-9,14-16,24H,4-5,10H2,1-3H3

InChI Key

LRQXDKAQYSRKPX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00718101

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.39

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

2.251

Distribution Coefficient, logD

2.232

Water Solubility, LogSw

-2.37

Polar Surface Area

103.621

Acid Dissociation Constant (pKa)

8.75

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

52.60

1670-1688 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1670-1688 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1670-1688?
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What is the minimum amount of 1670-1688 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1670-1688
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1670-1688
  • 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 1670-1688 available by request