2817-0703 Screening compound: 4-[(2,6-dibromo-4-{[(5E)-1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid

2817-0703 Screening compound: 4-[(2,6-dibromo-4-{[(5E)-1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid
2817-0703 Screening compound: 4-[(2,6-dibromo-4-{[(5E)-1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2817-0703
4-[(2,6-dibromo-4-{[(5E)-1-(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-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

2817-0703

Molecular Formula

C25H15Br2FN2O5S (C25 H15 Br2 FN2 O5 S)

Compound Name

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

IUPAC name

4-[(26-dibromo-4-{[(5E)-1-(4-fluorophenyl)-46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid

SMILES

OC(c1ccc(COc(c(Br)cc(/C=C(\C(NC(N2c(cc3)ccc3F)=S)=O)/C2=O)c2)c2Br)cc1)=O

InChI

InChI=1S/C25H15Br2FN2O5S/c26-19-10-14(11-20(27)21(19)35-12-13-1-3-15(4-2-13)24(33)34)9-18-22(31)29-25(36)30(23(18)32)17-7-5-16(28)6-8-17/h1-11H,12H2,(H,33,34)(H,29,31,36)

InChI Key

RHGUMFWCGIBAII-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02084988

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

634.28

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.478

Distribution Coefficient, logD

2.507

Water Solubility, LogSw

-5.71

Polar Surface Area

76.037

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-9.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.00

References: we are preparing a list of scientific research reports with 2817-0703 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2817-0703
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  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2817-0703
  • 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 2817-0703 available by request