K781-0465 Screening compound: 4-{[2-(benzylsulfanyl)ethyl]amino}-3-nitrobenzoic acid

K781-0465 Screening compound: 4-{[2-(benzylsulfanyl)ethyl]amino}-3-nitrobenzoic acid
K781-0465 Screening compound: 4-{[2-(benzylsulfanyl)ethyl]amino}-3-nitrobenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-0465
4-{[2-(benzylsulfanyl)ethyl]amino}-3-nitrobenzoic 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

K781-0465

Molecular Formula

C16H16N2O4S (C16 H16 N2 O4 S)

Compound Name

4-{[2-(benzylsulfanyl)ethyl]amino}-3-nitrobenzoic acid

IUPAC name

4-{[2-(benzylsulfanyl)ethyl]amino}-3-nitrobenzoic acid

SMILES

[O-][N+](c(cc(cc1)C(O)=O)c1NCCSCc1ccccc1)=O

InChI

InChI=1S/C16H16N2O4S/c19-16(20)13-6-7-14(15(10-13)18(21)22)17-8-9-23-11-12-4-2-1-3-5-12/h1-7,10,17H,8-9,11H2,(H,19,20)

InChI Key

IXCVCXAVDUQJHX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.952

Distribution Coefficient, logD

1.133

Water Solubility, LogSw

-4.15

Polar Surface Area

71.105

Acid Dissociation Constant (pKa)

4.58

Base Dissociation Constant (pKb)

-2.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

References: we are preparing a list of scientific research reports with K781-0465 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-0465?
Check Price and Availability of K781-0465, 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 K781-0465 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-0465
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-0465
  • 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 K781-0465 available by request