2619-0013 Screening compound: diethyl 2-(acetylamino)-2-(4-cyanobenzyl)malonate

2619-0013 Screening compound: diethyl 2-(acetylamino)-2-(4-cyanobenzyl)malonate
2619-0013 Screening compound: diethyl 2-(acetylamino)-2-(4-cyanobenzyl)malonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2619-0013
diethyl 2-(acetylamino)-2-(4-cyanobenzyl)malonate

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

2619-0013

Molecular Formula

C17H20N2O5 (C17 H20 N2 O5)

Compound Name

diethyl 2-(acetylamino)-2-(4-cyanobenzyl)malonate

IUPAC name

13-diethyl 2-[(4-cyanophenyl)methyl]-2-acetamidopropanedioate

SMILES

CCOC(C(Cc(cc1)ccc1C#N)(C(OCC)=O)NC(C)=O)=O

InChI

InChI=1S/C17H20N2O5/c1-4-23-15(21)17(19-12(3)20,16(22)24-5-2)10-13-6-8-14(11-18)9-7-13/h6-9H,4-5,10H2,1-3H3,(H,19,20)

InChI Key

IRNOEVZEDDUUJZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00756954

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.792

Distribution Coefficient, logD

1.792

Water Solubility, LogSw

-2.27

Polar Surface Area

83.055

Acid Dissociation Constant (pKa)

12.14

Base Dissociation Constant (pKb)

-3.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.18

2619-0013 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 2619-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2619-0013?
Check Price and Availability of 2619-0013, 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 2619-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2619-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2619-0013
  • 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 2619-0013 available by request