D316-0414 Screening compound: 2-isopropyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pivalate

D316-0414 Screening compound: 2-isopropyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pivalate
D316-0414 Screening compound: 2-isopropyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pivalate alternative view

Chemical Structure Depiction of ChemDiv screening compound D316-0414
2-isopropyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pivalate

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

D316-0414

Molecular Formula

C16H21NO4S (C16 H21 NO4 S)

Compound Name

2-isopropyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl pivalate

IUPAC name

11-dioxo-2-(propan-2-yl)-2H-1lambda62-benzothiazin-4-yl 22-dimethylpropanoate

SMILES

CC(C)N(C=C(c1c2cccc1)OC(C(C)(C)C)=O)S2(=O)=O

InChI

InChI=1S/C16H21NO4S/c1-11(2)17-10-13(21-15(18)16(3,4)5)12-8-6-7-9-14(12)22(17,19)20/h6-11H,1-5H3

InChI Key

MVWSQWVSNLWGGA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14818745

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

323.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.224

Distribution Coefficient, logD

3.224

Water Solubility, LogSw

-3.73

Polar Surface Area

52.056

Acid Dissociation Constant (pKa)

27.32

Base Dissociation Constant (pKb)

-8.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.80

D316-0414 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 D316-0414 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D316-0414?
Check Price and Availability of D316-0414, 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 D316-0414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D316-0414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D316-0414
  • 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 D316-0414 available by request