3141-0335 Screening compound: 1,3-bis(propan-2-yl) 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

3141-0335 Screening compound: 1,3-bis(propan-2-yl) 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
3141-0335 Screening compound: 1,3-bis(propan-2-yl) 2-(4-bromophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3141-0335
1,3-bis(propan-2-yl) 2-(4-bromophenyl)-4-hydroxy-4-methyl-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

3141-0335

Molecular Formula

C21H27BrO6 (C21 H27 BrO6)

Compound Name

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

IUPAC name

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

SMILES

CC(C)OC(C(C(C(C(OC(C)C)=O)C(C1)=O)c(cc2)ccc2Br)C1(C)O)=O

InChI

InChI=1S/C21H27BrO6/c1-11(2)27-19(24)17-15(23)10-21(5,26)18(20(25)28-12(3)4)16(17)13-6-8-14(22)9-7-13/h6-9,11-12,16-18,26H,10H2,1-5H3

InChI Key

DAZUGCLDGIPVCF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02046558

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.35

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.968

Distribution Coefficient, logD

3.963

Water Solubility, LogSw

-4.26

Polar Surface Area

69.597

Acid Dissociation Constant (pKa)

9.33

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

57.10

3141-0335 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 3141-0335 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3141-0335?
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What is the minimum amount of 3141-0335 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3141-0335
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3141-0335
  • 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 3141-0335 available by request