D316-0502 Screening compound: 3-acetyl-1,1-dioxo-2-propionyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl propionate

D316-0502 Screening compound: 3-acetyl-1,1-dioxo-2-propionyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl propionate
D316-0502 Screening compound: 3-acetyl-1,1-dioxo-2-propionyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl propionate alternative view

Chemical Structure Depiction of ChemDiv screening compound D316-0502
3-acetyl-1,1-dioxo-2-propionyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl propionate

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

D316-0502

Molecular Formula

C16H17NO6S (C16 H17 NO6 S)

Compound Name

3-acetyl-1,1-dioxo-2-propionyl-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl propionate

IUPAC name

3-acetyl-11-dioxo-2-propanoyl-2H-1lambda62-benzothiazin-4-yl propanoate

SMILES

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

InChI

InChI=1S/C16H17NO6S/c1-4-13(19)17-15(10(3)18)16(23-14(20)5-2)11-8-6-7-9-12(11)24(17,21)22/h6-9H,4-5H2,1-3H3

InChI Key

LGTOGNGUNRYSDD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14818761

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.38

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.574

Distribution Coefficient, logD

1.574

Water Solubility, LogSw

-2.51

Polar Surface Area

78.594

Acid Dissociation Constant (pKa)

20.82

Base Dissociation Constant (pKb)

-12.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

D316-0502 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 D316-0502 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D316-0502?
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What is the minimum amount of D316-0502 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D316-0502
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D316-0502
  • 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 D316-0502 available by request