3699-1112 Screening compound: 2-(4-{[(5E)-1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)propanoic acid

3699-1112 Screening compound: 2-(4-{[(5E)-1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)propanoic acid
3699-1112 Screening compound: 2-(4-{[(5E)-1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3699-1112
2-(4-{[(5E)-1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)propanoic acid

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

3699-1112

Molecular Formula

C22H20N2O6 (C22 H20 N2 O6)

Compound Name

2-(4-{[(5E)-1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)propanoic acid

IUPAC name

2-(4-{[(5E)-1-(4-ethylphenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}phenoxy)propanoic acid

SMILES

CCc(cc1)ccc1N(C(/C(/C(N1)=O)=C/c(cc2)ccc2OC(C)C(O)=O)=O)C1=O

InChI

InChI=1S/C22H20N2O6/c1-3-14-4-8-16(9-5-14)24-20(26)18(19(25)23-22(24)29)12-15-6-10-17(11-7-15)30-13(2)21(27)28/h4-13H,3H2,1-2H3,(H,27,28)(H,23,25,29)/t13-/m0/s1

InChI Key

UNLLRSTZQFSXME-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD02624438

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.41

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

2.980

Distribution Coefficient, logD

-1.019

Water Solubility, LogSw

-3.36

Polar Surface Area

88.588

Acid Dissociation Constant (pKa)

3.40

Base Dissociation Constant (pKb)

-5.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with 3699-1112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3699-1112?
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What is the minimum amount of 3699-1112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3699-1112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3699-1112
  • 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 3699-1112 available by request