D316-0079 Screening compound: 3-acetyl-2-butyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-fluorobenzoate

D316-0079 Screening compound: 3-acetyl-2-butyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-fluorobenzoate
D316-0079 Screening compound: 3-acetyl-2-butyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-fluorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D316-0079
3-acetyl-2-butyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-fluorobenzoate

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

D316-0079

Molecular Formula

C21H20FNO5S (C21 H20 FNO5 S)

Compound Name

3-acetyl-2-butyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 4-fluorobenzoate

IUPAC name

3-acetyl-2-butyl-11-dioxo-2H-1lambda62-benzothiazin-4-yl 4-fluorobenzoate

SMILES

CCCCN(C(C(C)=O)=C(c1c2cccc1)OC(c(cc1)ccc1F)=O)S2(=O)=O

InChI

InChI=1S/C21H20FNO5S/c1-3-4-13-23-19(14(2)24)20(17-7-5-6-8-18(17)29(23,26)27)28-21(25)15-9-11-16(22)12-10-15/h5-12H,3-4,13H2,1-2H3

InChI Key

KXFHKDWJKTZZCX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14818618

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.747

Distribution Coefficient, logD

3.747

Water Solubility, LogSw

-3.92

Polar Surface Area

66.444

Acid Dissociation Constant (pKa)

24.32

Base Dissociation Constant (pKb)

-10.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with D316-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D316-0079?
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What is the minimum amount of D316-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D316-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D316-0079
  • 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 D316-0079 available by request