C799-0444 Screening compound: ethyl 4-cyano-2,5-dimethyl-1H-pyrrole-3-carboxylate

C799-0444 Screening compound: ethyl 4-cyano-2,5-dimethyl-1H-pyrrole-3-carboxylate
C799-0444 Screening compound: ethyl 4-cyano-2,5-dimethyl-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C799-0444
ethyl 4-cyano-2,5-dimethyl-1H-pyrrole-3-carboxylate

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

C799-0444

Molecular Formula

C10H12N2O2 (C10 H12 N2 O2)

Compound Name

ethyl 4-cyano-2,5-dimethyl-1H-pyrrole-3-carboxylate

IUPAC name

ethyl 4-cyano-25-dimethyl-1H-pyrrole-3-carboxylate

SMILES

CCOC(c1c(C)[nH]c(C)c1C#N)=O

InChI

InChI=1S/C10H12N2O2/c1-4-14-10(13)9-7(3)12-6(2)8(9)5-11/h12H,4H2,1-3H3

InChI Key

RJNYBMUTPFUPHO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03695857

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

192.22

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.650

Distribution Coefficient, logD

1.650

Water Solubility, LogSw

-1.58

Polar Surface Area

48.836

Acid Dissociation Constant (pKa)

12.37

Base Dissociation Constant (pKb)

-3.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

C799-0444 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 C799-0444 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C799-0444?
Check Price and Availability of C799-0444, 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 C799-0444 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C799-0444
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C799-0444
  • 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 C799-0444 available by request