8016-1716 Screening compound: ethyl 4-[1-(4-bromobenzoyl)-2-methylpropyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylate

8016-1716 Screening compound: ethyl 4-[1-(4-bromobenzoyl)-2-methylpropyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylate
8016-1716 Screening compound: ethyl 4-[1-(4-bromobenzoyl)-2-methylpropyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-1716
ethyl 4-[1-(4-bromobenzoyl)-2-methylpropyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylate

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

8016-1716

Molecular Formula

C20H25BrO5 (C20 H25 BrO5)

Compound Name

ethyl 4-[1-(4-bromobenzoyl)-2-methylpropyl]-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylate

IUPAC name

ethyl 4-[1-(4-bromophenyl)-3-methyl-1-oxobutan-2-yl]-55-dimethyl-2-oxooxolane-3-carboxylate

SMILES

CCOC(C(C(C(C(C)C)C(c(cc1)ccc1Br)=O)C(C)(C)O1)C1=O)=O

InChI

InChI=1S/C20H25BrO5/c1-6-25-18(23)15-16(20(4,5)26-19(15)24)14(11(2)3)17(22)12-7-9-13(21)10-8-12/h7-11,14-16H,6H2,1-5H3

InChI Key

JKYWIBVRPSOIRT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05854437

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.32

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.614

Distribution Coefficient, logD

1.986

Water Solubility, LogSw

-4.48

Polar Surface Area

55.882

Acid Dissociation Constant (pKa)

4.77

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

55.00

8016-1716 in Drug Discovery

Included in Screening Libraries

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 8016-1716 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-1716?
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What is the minimum amount of 8016-1716 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-1716
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-1716
  • 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 8016-1716 available by request