Y041-0428 Screening compound: 4-chloro-3-(1,1-dioxo-1lambda~6~,2-thiazinan-2-yl)benzoic acid

Y041-0428 Screening compound: 4-chloro-3-(1,1-dioxo-1lambda~6~,2-thiazinan-2-yl)benzoic acid
Y041-0428 Screening compound: 4-chloro-3-(1,1-dioxo-1lambda~6~,2-thiazinan-2-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-0428
4-chloro-3-(1,1-dioxo-1lambda~6~,2-thiazinan-2-yl)benzoic acid

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

Y041-0428

Molecular Formula

C11H12ClNO4S (C11 H12 ClNO4 S)

Compound Name

4-chloro-3-(1,1-dioxo-1lambda~6~,2-thiazinan-2-yl)benzoic acid

IUPAC name

4-chloro-3-(11-dioxo-1lambda62-thiazinan-2-yl)benzoic acid

SMILES

OC(c(cc1)cc(N(CCCC2)S2(=O)=O)c1Cl)=O

InChI

InChI=1S/C11H12ClNO4S/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-18(13,16)17/h3-4,7H,1-2,5-6H2,(H,14,15)

InChI Key

RIXSJOHKJMEPTD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09261798

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

289.74

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.794

Distribution Coefficient, logD

-0.615

Water Solubility, LogSw

-2.81

Polar Surface Area

60.015

Acid Dissociation Constant (pKa)

4.99

Base Dissociation Constant (pKb)

-10.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

Y041-0428 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments

References: we are preparing a list of scientific research reports with Y041-0428 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-0428?
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What is the minimum amount of Y041-0428 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-0428
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-0428
  • 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 Y041-0428 available by request