4615-0397 Screening compound: 4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl 4-nitrobenzoate

4615-0397 Screening compound: 4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl 4-nitrobenzoate
4615-0397 Screening compound: 4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl 4-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4615-0397
4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl 4-nitrobenzoate

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

4615-0397

Molecular Formula

C18H12N2O5S (C18 H12 N2 O5 S)

Compound Name

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

IUPAC name

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

SMILES

[O-][N+](c(cc1)ccc1C(OCC#CCSc1nc(cccc2)c2o1)=O)=O

InChI

InChI=1S/C18H12N2O5S/c21-17(13-7-9-14(10-8-13)20(22)23)24-11-3-4-12-26-18-19-15-5-1-2-6-16(15)25-18/h1-2,5-10H,11-12H2

InChI Key

ZFRZNOBNNTUPJQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03060637

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.37

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.902

Distribution Coefficient, logD

4.902

Water Solubility, LogSw

-5.03

Polar Surface Area

71.060

Acid Dissociation Constant (pKa)

24.62

Base Dissociation Constant (pKb)

-1.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

4615-0397 in Drug Discovery

Included in Screening Libraries

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

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 4615-0397 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4615-0397?
Check Price and Availability of 4615-0397, 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 4615-0397 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4615-0397
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4615-0397
  • 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 4615-0397 available by request