5755-0036 Screening compound: butyl 5,7-dibromo-2-oxo-2H-1,3-benzoxathiol-6-yl carbonate

5755-0036 Screening compound: butyl 5,7-dibromo-2-oxo-2H-1,3-benzoxathiol-6-yl carbonate
5755-0036 Screening compound: butyl 5,7-dibromo-2-oxo-2H-1,3-benzoxathiol-6-yl carbonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5755-0036
butyl 5,7-dibromo-2-oxo-2H-1,3-benzoxathiol-6-yl carbonate

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

5755-0036

Molecular Formula

C12H10Br2O5S (C12 H10 Br2 O5 S)

Compound Name

butyl 5,7-dibromo-2-oxo-2H-1,3-benzoxathiol-6-yl carbonate

IUPAC name

butyl 57-dibromo-2-oxo-2H-13-benzoxathiol-6-yl carbonate

SMILES

CCCCOC(Oc(c(Br)cc(S1)c2OC1=O)c2Br)=O

InChI

InChI=1S/C12H10Br2O5S/c1-2-3-4-17-11(15)18-9-6(13)5-7-10(8(9)14)19-12(16)20-7/h5H,2-4H2,1H3

InChI Key

DKFMOQIZOURGFN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03765526

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.08

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.301

Distribution Coefficient, logD

4.301

Water Solubility, LogSw

-4.26

Polar Surface Area

51.228

Acid Dissociation Constant (pKa)

28.32

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

5755-0036 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5755-0036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5755-0036?
Check Price and Availability of 5755-0036, 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 5755-0036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5755-0036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5755-0036
  • 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 5755-0036 available by request