E871-0130 Screening compound: methyl 3-{[6-(4-fluorobenzyl)-1,1-dioxo-1lambda~6~,2,6-thiadiazinan-2-yl]methyl}-4-methoxybenzoate

E871-0130 Screening compound: methyl 3-{[6-(4-fluorobenzyl)-1,1-dioxo-1lambda~6~,2,6-thiadiazinan-2-yl]methyl}-4-methoxybenzoate
E871-0130 Screening compound: methyl 3-{[6-(4-fluorobenzyl)-1,1-dioxo-1lambda~6~,2,6-thiadiazinan-2-yl]methyl}-4-methoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E871-0130
methyl 3-{[6-(4-fluorobenzyl)-1,1-dioxo-1lambda~6~,2,6-thiadiazinan-2-yl]methyl}-4-methoxybenzoate

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

E871-0130

Molecular Formula

C20H23FN2O5S (C20 H23 FN2 O5 S)

Compound Name

methyl 3-{[6-(4-fluorobenzyl)-1,1-dioxo-1lambda~6~,2,6-thiadiazinan-2-yl]methyl}-4-methoxybenzoate

IUPAC name

methyl 3-({6-[(4-fluorophenyl)methyl]-11-dioxo-1lambda626-thiadiazinan-2-yl}methyl)-4-methoxybenzoate

SMILES

COC(c(cc1)cc(CN(CCCN2Cc(cc3)ccc3F)S2(=O)=O)c1OC)=O

InChI

InChI=1S/C20H23FN2O5S/c1-27-19-9-6-16(20(24)28-2)12-17(19)14-23-11-3-10-22(29(23,25)26)13-15-4-7-18(21)8-5-15/h4-9,12H,3,10-11,13-14H2,1-2H3

InChI Key

YCJZNDLVRIGESP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14925191

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.048

Distribution Coefficient, logD

3.048

Water Solubility, LogSw

-3.27

Polar Surface Area

65.183

Acid Dissociation Constant (pKa)

27.38

Base Dissociation Constant (pKb)

-4.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

E871-0130 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

Human Kinases Annotated Library (2415 compounds)

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 E871-0130 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E871-0130?
Check Price and Availability of E871-0130, 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 E871-0130 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E871-0130
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E871-0130
  • 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 E871-0130 available by request