2817-0751 Screening compound: 2-{2,6-dibromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy}acetic acid

2817-0751 Screening compound: 2-{2,6-dibromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy}acetic acid
2817-0751 Screening compound: 2-{2,6-dibromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2817-0751
2-{2,6-dibromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy}acetic 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

2817-0751

Molecular Formula

C13H8Br2N2O5S (C13 H8 Br2 N2 O5 S)

Compound Name

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

IUPAC name

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

SMILES

OC(COc(c(Br)cc(C=C(C(NC(N1)=S)=O)C1=O)c1)c1Br)=O

InChI

InChI=1S/C13H8Br2N2O5S/c14-7-2-5(3-8(15)10(7)22-4-9(18)19)1-6-11(20)16-13(23)17-12(6)21/h1-3H,4H2,(H,18,19)(H2,16,17,20,21,23)

InChI Key

MTKHNEQEEUQFSI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02084992

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.09

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.638

Distribution Coefficient, logD

-1.599

Water Solubility, LogSw

-3.03

Polar Surface Area

85.682

Acid Dissociation Constant (pKa)

3.16

Base Dissociation Constant (pKb)

-9.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

2817-0751 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 2817-0751 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2817-0751?
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What is the minimum amount of 2817-0751 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2817-0751
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2817-0751
  • 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 2817-0751 available by request