4965-0070 Screening compound: 3-benzoyl-2-ethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate

4965-0070 Screening compound: 3-benzoyl-2-ethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate
4965-0070 Screening compound: 3-benzoyl-2-ethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4965-0070
3-benzoyl-2-ethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate

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

4965-0070

Molecular Formula

C17H14NO4S (C17 H14 NO4 S)

Compound Name

3-benzoyl-2-ethyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-olate

IUPAC name

3-benzoyl-2-ethyl-11-dioxo-2H-1lambda62-benzothiazin-4-olate

SMILES

CCN(C(C(c1ccccc1)=O)=C(c1c2cccc1)[O-])S2(=O)=O

InChI

InChI=1S/C17H15NO4S/c1-2-18-15(16(19)12-8-4-3-5-9-12)17(20)13-10-6-7-11-14(13)23(18,21)22/h3-11,20H,2H2,1H3/p-1

InChI Key

JMAPLYWTURMZDC-UHFFFAOYSA-M

MDL Number (MFCD)

MFCD02236612

Chemical and Physical Properties

Saltdata

(C4H9)2NH2+

Molecular Weight

328.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.999

Distribution Coefficient, logD

2.999

Water Solubility, LogSw

-3.56

Polar Surface Area

60.206

Acid Dissociation Constant (pKa)

28.26

Base Dissociation Constant (pKb)

-6.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.76

4965-0070 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4965-0070 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4965-0070?
Check Price and Availability of 4965-0070, 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 4965-0070 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4965-0070
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4965-0070
  • 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 4965-0070 available by request