Y031-9785 Screening compound: N,N-bis(cyanomethyl)-3-methyl-4-nitrobenzamide

Y031-9785 Screening compound: N,N-bis(cyanomethyl)-3-methyl-4-nitrobenzamide
Y031-9785 Screening compound: N,N-bis(cyanomethyl)-3-methyl-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y031-9785
N,N-bis(cyanomethyl)-3-methyl-4-nitrobenzamide

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

Y031-9785

Molecular Formula

C12H10N4O3 (C12 H10 N4 O3)

Compound Name

N,N-bis(cyanomethyl)-3-methyl-4-nitrobenzamide

IUPAC name

NN-bis(cyanomethyl)-3-methyl-4-nitrobenzamide

SMILES

Cc(cc(cc1)C(N(CC#N)CC#N)=O)c1[N+]([O-])=O

InChI

InChI=1S/C12H10N4O3/c1-9-8-10(2-3-11(9)16(18)19)12(17)15(6-4-13)7-5-14/h2-3,8H,6-7H2,1H3

InChI Key

SISYNQLXJQLJIJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01216563

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

258.24

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.747

Distribution Coefficient, logD

0.747

Water Solubility, LogSw

-1.79

Polar Surface Area

84.742

Acid Dissociation Constant (pKa)

23.09

Base Dissociation Constant (pKb)

-6.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

Y031-9785 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 Y031-9785 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y031-9785?
Check Price and Availability of Y031-9785, 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 Y031-9785 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y031-9785
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y031-9785
  • 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 Y031-9785 available by request