3681-1208 Screening compound: 2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methylbenzoate

3681-1208 Screening compound: 2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methylbenzoate
3681-1208 Screening compound: 2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-1208
2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methylbenzoate

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

3681-1208

Molecular Formula

C21H18N2O6 (C21 H18 N2 O6)

Compound Name

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

IUPAC name

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

SMILES

CCOc(cc(C=C(C(NC(N1)=O)=O)C1=O)cc1)c1OC(c1ccc(C)cc1)=O

InChI

InChI=1S/C21H18N2O6/c1-3-28-17-11-13(10-15-18(24)22-21(27)23-19(15)25)6-9-16(17)29-20(26)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H2,22,23,24,25,27)

InChI Key

SFMDADWLBKZFFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02609240

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.38

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

2.513

Distribution Coefficient, logD

2.166

Water Solubility, LogSw

-3.01

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

14.30

3681-1208 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 3681-1208 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-1208?
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What is the minimum amount of 3681-1208 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-1208
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-1208
  • 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 3681-1208 available by request