4058-0407 Screening compound: (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

4058-0407 Screening compound: (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
4058-0407 Screening compound: (5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4058-0407
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

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

4058-0407

Molecular Formula

C20H17ClN2O6 (C20 H17 ClN2 O6)

Compound Name

(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

IUPAC name

(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-13-diazinane-246-trione

SMILES

CCOc(cc1)ccc1N(C(/C(/C(N1)=O)=C\c(cc2OC)cc(Cl)c2O)=O)C1=O

InChI

InChI=1S/C20H17ClN2O6/c1-3-29-13-6-4-12(5-7-13)23-19(26)14(18(25)22-20(23)27)8-11-9-15(21)17(24)16(10-11)28-2/h4-10,24H,3H2,1-2H3,(H,22,25,27)

InChI Key

QARRMTOPJAWRNQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02904868

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.82

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.074

Distribution Coefficient, logD

2.771

Water Solubility, LogSw

-3.48

Polar Surface Area

83.624

Acid Dissociation Constant (pKa)

7.40

Base Dissociation Constant (pKb)

-5.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

4058-0407 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4058-0407 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4058-0407?
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What is the minimum amount of 4058-0407 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4058-0407
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4058-0407
  • 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 4058-0407 available by request