4615-0396 Screening compound: 4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl 4-bromobenzoate

4615-0396 Screening compound: 4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl 4-bromobenzoate
4615-0396 Screening compound: 4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl 4-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4615-0396
4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl 4-bromobenzoate

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

4615-0396

Molecular Formula

C18H12BrNO3S (C18 H12 BrNO3 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(c(cc1)ccc1Br)OCC#CCSc1nc(cccc2)c2o1

InChI

InChI=1S/C18H12BrNO3S/c19-14-9-7-13(8-10-14)17(21)22-11-3-4-12-24-18-20-15-5-1-2-6-16(15)23-18/h1-2,5-10H,11-12H2

InChI Key

WTBOVHQYYVNHRQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03062094

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.27

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.810

Distribution Coefficient, logD

5.810

Water Solubility, LogSw

-6.03

Polar Surface Area

37.678

Acid Dissociation Constant (pKa)

24.62

Base Dissociation Constant (pKb)

-1.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

4615-0396 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4615-0396 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4615-0396?
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What is the minimum amount of 4615-0396 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4615-0396
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4615-0396
  • 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 4615-0396 available by request