3681-1200 Screening compound: 2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-chlorobenzoate

3681-1200 Screening compound: 2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-chlorobenzoate
3681-1200 Screening compound: 2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-chlorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-1200
2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-chlorobenzoate

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

3681-1200

Molecular Formula

C20H15ClN2O6 (C20 H15 ClN2 O6)

Compound Name

2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-chlorobenzoate

IUPAC name

2-ethoxy-4-[(246-trioxo-13-diazinan-5-ylidene)methyl]phenyl 4-chlorobenzoate

SMILES

CCOc(cc(C=C(C(NC(N1)=O)=O)C1=O)cc1)c1OC(c(cc1)ccc1Cl)=O

InChI

InChI=1S/C20H15ClN2O6/c1-2-28-16-10-11(9-14-17(24)22-20(27)23-18(14)25)3-8-15(16)29-19(26)12-4-6-13(21)7-5-12/h3-10H,2H2,1H3,(H2,22,23,24,25,27)

InChI Key

BGLXQGOHGLGDLE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02643735

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.8

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.684

Distribution Coefficient, logD

2.337

Water Solubility, LogSw

-3.80

Polar Surface Area

90.318

Acid Dissociation Constant (pKa)

7.31

Base Dissociation Constant (pKb)

-6.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

References: we are preparing a list of scientific research reports with 3681-1200 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-1200?
Check Price and Availability of 3681-1200, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3681-1200 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-1200
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-1200
  • 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 3681-1200 available by request