1000-0754 Screening compound: 2,3,5,6-tetramethyl 2,3-dibromo-2,3-dihydro-1,4-dithiine-2,3,5,6-tetracarboxylate

1000-0754 Screening compound: 2,3,5,6-tetramethyl 2,3-dibromo-2,3-dihydro-1,4-dithiine-2,3,5,6-tetracarboxylate
1000-0754 Screening compound: 2,3,5,6-tetramethyl 2,3-dibromo-2,3-dihydro-1,4-dithiine-2,3,5,6-tetracarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1000-0754
2,3,5,6-tetramethyl 2,3-dibromo-2,3-dihydro-1,4-dithiine-2,3,5,6-tetracarboxylate

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

1000-0754

Molecular Formula

C12H12Br2O8S2 (C12 H12 Br2 O8 S2)

Compound Name

2,3,5,6-tetramethyl 2,3-dibromo-2,3-dihydro-1,4-dithiine-2,3,5,6-tetracarboxylate

IUPAC name

2356-tetramethyl 23-dibromo-23-dihydro-14-dithiine-2356-tetracarboxylate

SMILES

COC(C1(SC(C(OC)=O)=C(C(OC)=O)SC1(C(OC)=O)Br)Br)=O

InChI

InChI=1S/C12H12Br2O8S2/c1-19-7(15)5-6(8(16)20-2)24-12(14,10(18)22-4)11(13,23-5)9(17)21-3/h1-4H3

InChI Key

NNFVUXRTJJBEKW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00498581

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.16

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.232

Distribution Coefficient, logD

3.232

Water Solubility, LogSw

-3.29

Polar Surface Area

85.126

Acid Dissociation Constant (pKa)

34.04

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

1000-0754 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1000-0754 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1000-0754?
Check Price and Availability of 1000-0754, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 1000-0754 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1000-0754
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1000-0754
  • 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 1000-0754 available by request