K781-8620 Screening compound: ethyl 2-(4-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-2-nitrobenzenesulfonyl)acetate

K781-8620 Screening compound: ethyl 2-(4-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-2-nitrobenzenesulfonyl)acetate
K781-8620 Screening compound: ethyl 2-(4-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-2-nitrobenzenesulfonyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-8620
ethyl 2-(4-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-2-nitrobenzenesulfonyl)acetate

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

K781-8620

Molecular Formula

C18H22N2O9S (C18 H22 N2 O9 S)

Compound Name

ethyl 2-(4-{1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-2-nitrobenzenesulfonyl)acetate

IUPAC name

ethyl 2-(4-{14-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-2-nitrobenzenesulfonyl)acetate

SMILES

CCOC(CS(c(ccc(C(N(CC1)CCC11OCCO1)=O)c1)c1[N+]([O-])=O)(=O)=O)=O

InChI

InChI=1S/C18H22N2O9S/c1-2-27-16(21)12-30(25,26)15-4-3-13(11-14(15)20(23)24)17(22)19-7-5-18(6-8-19)28-9-10-29-18/h3-4,11H,2,5-10,12H2,1H3

InChI Key

ZLIPIMNIISUYMB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02938084

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.45

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

0.809

Distribution Coefficient, logD

0.809

Water Solubility, LogSw

-2.18

Polar Surface Area

113.599

Acid Dissociation Constant (pKa)

15.15

Base Dissociation Constant (pKb)

-3.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.60

K781-8620 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K781-8620 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-8620?
Check Price and Availability of K781-8620, 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 K781-8620 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-8620
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-8620
  • 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 K781-8620 available by request