K781-2187 Screening compound: naphthalen-2-yl 3-nitro-4-{[(oxolan-2-yl)methyl]sulfanyl}benzoate

K781-2187 Screening compound: naphthalen-2-yl 3-nitro-4-{[(oxolan-2-yl)methyl]sulfanyl}benzoate
K781-2187 Screening compound: naphthalen-2-yl 3-nitro-4-{[(oxolan-2-yl)methyl]sulfanyl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-2187
naphthalen-2-yl 3-nitro-4-{[(oxolan-2-yl)methyl]sulfanyl}benzoate

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

K781-2187

Molecular Formula

C22H19NO5S (C22 H19 NO5 S)

Compound Name

naphthalen-2-yl 3-nitro-4-{[(oxolan-2-yl)methyl]sulfanyl}benzoate

IUPAC name

naphthalen-2-yl 3-nitro-4-{[(oxolan-2-yl)methyl]sulfanyl}benzoate

SMILES

[O-][N+](c(cc(cc1)C(Oc2cc3ccccc3cc2)=O)c1SCC1OCCC1)=O

InChI

InChI=1S/C22H19NO5S/c24-22(28-18-9-7-15-4-1-2-5-16(15)12-18)17-8-10-21(20(13-17)23(25)26)29-14-19-6-3-11-27-19/h1-2,4-5,7-10,12-13,19H,3,6,11,14H2/t19-/m1/s1

InChI Key

VYUOGSWLOVQNHQ-LJQANCHMSA-N

MDL Number (MFCD)

MFCD02936821

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.001

Distribution Coefficient, logD

5.001

Water Solubility, LogSw

-5.56

Polar Surface Area

61.808

Acid Dissociation Constant (pKa)

26.17

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

K781-2187 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 K781-2187 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-2187?
Check Price and Availability of K781-2187, 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 K781-2187 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-2187
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-2187
  • 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 K781-2187 available by request