4593-7463 Screening compound: ethyl 6-[4-(benzyloxy)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

4593-7463 Screening compound: ethyl 6-[4-(benzyloxy)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
4593-7463 Screening compound: ethyl 6-[4-(benzyloxy)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4593-7463
ethyl 6-[4-(benzyloxy)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-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

4593-7463

Molecular Formula

C21H21F3N2O5 (C21 H21 F3 N2 O5)

Compound Name

ethyl 6-[4-(benzyloxy)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate

IUPAC name

ethyl 6-[4-(benzyloxy)phenyl]-4-hydroxy-2-oxo-4-(trifluoromethyl)-13-diazinane-5-carboxylate

SMILES

CCOC(C(C(c(cc1)ccc1OCc1ccccc1)NC(N1)=O)C1(C(F)(F)F)O)=O

InChI

InChI=1S/C21H21F3N2O5/c1-2-30-18(27)16-17(25-19(28)26-20(16,29)21(22,23)24)14-8-10-15(11-9-14)31-12-13-6-4-3-5-7-13/h3-11,16-17,29H,2,12H2,1H3,(H2,25,26,28)

InChI Key

SGVVQARBXFRKKR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02250005

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.270

Distribution Coefficient, logD

3.270

Water Solubility, LogSw

-3.37

Polar Surface Area

81.136

Acid Dissociation Constant (pKa)

11.01

Base Dissociation Constant (pKb)

-4.46

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

33.30

4593-7463 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

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

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 4593-7463 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4593-7463?
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What is the minimum amount of 4593-7463 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4593-7463
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4593-7463
  • 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 4593-7463 available by request