D316-0003 Screening compound: 3-acetyl-2-butyl-4-hydroxy-1lambda~6~,2-benzothiazine-1,1(2H)-dione

D316-0003 Screening compound: 3-acetyl-2-butyl-4-hydroxy-1lambda~6~,2-benzothiazine-1,1(2H)-dione
D316-0003 Screening compound: 3-acetyl-2-butyl-4-hydroxy-1lambda~6~,2-benzothiazine-1,1(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D316-0003
3-acetyl-2-butyl-4-hydroxy-1lambda~6~,2-benzothiazine-1,1(2H)-dione

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

D316-0003

Molecular Formula

C14H17NO4S (C14 H17 NO4 S)

Compound Name

3-acetyl-2-butyl-4-hydroxy-1lambda~6~,2-benzothiazine-1,1(2H)-dione

IUPAC name

3-acetyl-2-butyl-4-hydroxy-2H-1lambda62-benzothiazine-11-dione

SMILES

CCCCN(C(C(C)=O)=C(c1c2cccc1)O)S2(=O)=O

InChI

InChI=1S/C14H17NO4S/c1-3-4-9-15-13(10(2)16)14(17)11-7-5-6-8-12(11)20(15,18)19/h5-8,17H,3-4,9H2,1-2H3

InChI Key

UUPKJNSJBRNBGB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14818563

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

295.36

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.299

Distribution Coefficient, logD

0.992

Water Solubility, LogSw

-2.83

Polar Surface Area

60.820

Acid Dissociation Constant (pKa)

6.11

Base Dissociation Constant (pKb)

-6.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

D316-0003 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 D316-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D316-0003?
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What is the minimum amount of D316-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D316-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D316-0003
  • 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 D316-0003 available by request