4615-0394 Screening compound: 4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl acetate

4615-0394 Screening compound: 4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl acetate
4615-0394 Screening compound: 4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4615-0394
4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl acetate

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

4615-0394

Molecular Formula

C13H11NO3S (C13 H11 NO3 S)

Compound Name

4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl acetate

IUPAC name

4-(13-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl acetate

SMILES

CC(OCC#CCSc1nc(cccc2)c2o1)=O

InChI

InChI=1S/C13H11NO3S/c1-10(15)16-8-4-5-9-18-13-14-11-6-2-3-7-12(11)17-13/h2-3,6-7H,8-9H2,1H3

InChI Key

XFHZQJNRZJJGHT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03085385

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

261.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.173

Distribution Coefficient, logD

3.173

Water Solubility, LogSw

-3.08

Polar Surface Area

38.051

Acid Dissociation Constant (pKa)

23.66

Base Dissociation Constant (pKb)

-1.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

4615-0394 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4615-0394 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4615-0394?
Check Price and Availability of 4615-0394, 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 4615-0394 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4615-0394
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4615-0394
  • 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 4615-0394 available by request