2817-0690 Screening compound: 4-[(2,6-dibromo-4-{[(5E)-1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid

2817-0690 Screening compound: 4-[(2,6-dibromo-4-{[(5E)-1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid
2817-0690 Screening compound: 4-[(2,6-dibromo-4-{[(5E)-1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2817-0690
4-[(2,6-dibromo-4-{[(5E)-1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic 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

2817-0690

Molecular Formula

C27H20Br2N2O6 (C27 H20 Br2 N2 O6)

Compound Name

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

IUPAC name

4-[(26-dibromo-4-{[(5E)-1-(4-ethylphenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid

SMILES

CCc(cc1)ccc1N(C(/C(/C(N1)=O)=C/c(cc2Br)cc(Br)c2OCc(cc2)ccc2C(O)=O)=O)C1=O

InChI

InChI=1S/C27H20Br2N2O6/c1-2-15-5-9-19(10-6-15)31-25(33)20(24(32)30-27(31)36)11-17-12-21(28)23(22(29)13-17)37-14-16-3-7-18(8-4-16)26(34)35/h3-13H,2,14H2,1H3,(H,34,35)(H,30,32,36)

InChI Key

MTKXNGKQRVBPLB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02084979

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

628.27

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.952

Distribution Coefficient, logD

2.981

Water Solubility, LogSw

-5.40

Polar Surface Area

89.200

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-5.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

References: we are preparing a list of scientific research reports with 2817-0690 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2817-0690?
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What is the minimum amount of 2817-0690 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2817-0690
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2817-0690
  • 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 2817-0690 available by request