8001-1542 Screening compound: 2-[2-thioxo-1,3-benzoxazol-3(2H)-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

8001-1542 Screening compound: 2-[2-thioxo-1,3-benzoxazol-3(2H)-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
8001-1542 Screening compound: 2-[2-thioxo-1,3-benzoxazol-3(2H)-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-1542
2-[2-thioxo-1,3-benzoxazol-3(2H)-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

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

8001-1542

Molecular Formula

C13H11NO4S (C13 H11 NO4 S)

Compound Name

2-[2-thioxo-1,3-benzoxazol-3(2H)-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

IUPAC name

2-(2-sulfanylidene-23-dihydro-13-benzoxazol-3-yl)-68-dioxabicyclo[3.2.1]octan-4-one

SMILES

O=C(C1)C(OC2)OC2C1N(c(cccc1)c1O1)C1=S

InChI

InChI=1S/C13H11NO4S/c15-9-5-8(11-6-16-12(9)17-11)14-7-3-1-2-4-10(7)18-13(14)19/h1-4,8,11-12H,5-6H2

InChI Key

KKRWBABMNAGPNP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00741493

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

277.3

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.259

Distribution Coefficient, logD

1.259

Water Solubility, LogSw

-1.99

Polar Surface Area

39.420

Acid Dissociation Constant (pKa)

18.56

Base Dissociation Constant (pKb)

0.03

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

38.46

8001-1542 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 8001-1542 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-1542?
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What is the minimum amount of 8001-1542 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-1542
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-1542
  • 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 8001-1542 available by request