4828-0199 Screening compound: ethyl 6-(4-chlorobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

4828-0199 Screening compound: ethyl 6-(4-chlorobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
4828-0199 Screening compound: ethyl 6-(4-chlorobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4828-0199
ethyl 6-(4-chlorobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

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

4828-0199

Molecular Formula

C19H21ClO5 (C19 H21 ClO5)

Compound Name

ethyl 6-(4-chlorobenzoyl)-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

IUPAC name

ethyl 6-(4-chlorobenzoyl)-6-ethyl-44-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

SMILES

CCC(C1C(C)(C)O2)(C1(C(OCC)=O)C2=O)C(c(cc1)ccc1Cl)=O

InChI

InChI=1S/C19H21ClO5/c1-5-18(13(21)11-7-9-12(20)10-8-11)14-17(3,4)25-16(23)19(14,18)15(22)24-6-2/h7-10,14H,5-6H2,1-4H3/t14?,18-,19?/m0/s1

InChI Key

QDXFVXJKTOLNOT-WHDUELSGSA-N

MDL Number (MFCD)

MFCD03295649

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.83

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.302

Distribution Coefficient, logD

4.302

Water Solubility, LogSw

-4.57

Polar Surface Area

56.133

Acid Dissociation Constant (pKa)

14.13

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

52.60

4828-0199 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4828-0199 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4828-0199?
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What is the minimum amount of 4828-0199 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4828-0199
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4828-0199
  • 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 4828-0199 available by request