3684-2549 Screening compound: 4-(5-{[(5E)-1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)benzoic acid

3684-2549 Screening compound: 4-(5-{[(5E)-1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)benzoic acid
3684-2549 Screening compound: 4-(5-{[(5E)-1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3684-2549
4-(5-{[(5E)-1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)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

3684-2549

Molecular Formula

C22H13BrN2O6 (C22 H13 BrN2 O6)

Compound Name

4-(5-{[(5E)-1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}furan-2-yl)benzoic acid

IUPAC name

4-(5-{[(5E)-1-(4-bromophenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}furan-2-yl)benzoic acid

SMILES

OC(c(cc1)ccc1-c1ccc(/C=C(\C(NC(N2c(cc3)ccc3Br)=O)=O)/C2=O)o1)=O

InChI

InChI=1S/C22H13BrN2O6/c23-14-5-7-15(8-6-14)25-20(27)17(19(26)24-22(25)30)11-16-9-10-18(31-16)12-1-3-13(4-2-12)21(28)29/h1-11H,(H,28,29)(H,24,26,30)

InChI Key

PLHRJBXKMSMDBB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02213225

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.26

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.261

Distribution Coefficient, logD

0.533

Water Solubility, LogSw

-4.47

Polar Surface Area

89.369

Acid Dissociation Constant (pKa)

3.67

Base Dissociation Constant (pKb)

-6.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

References: we are preparing a list of scientific research reports with 3684-2549 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3684-2549?
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What is the minimum amount of 3684-2549 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3684-2549
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3684-2549
  • 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 3684-2549 available by request