0080-0045 Screening compound: ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate

0080-0045 Screening compound: ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
0080-0045 Screening compound: ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0080-0045
ethyl 3,5-dimethyl-1H-pyrrole-2-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

0080-0045

Molecular Formula

C9H13NO2 (C9 H13 NO2)

Compound Name

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

IUPAC name

ethyl 35-dimethyl-1H-pyrrole-2-carboxylate

SMILES

CCOC(c1c(C)cc(C)[nH]1)=O

InChI

InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-7(3)10-8/h5,10H,4H2,1-3H3

InChI Key

IZSBSZYFPYIJDI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00010645

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

167.21

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

1.924

Distribution Coefficient, logD

1.924

Water Solubility, LogSw

-2.19

Polar Surface Area

31.203

Acid Dissociation Constant (pKa)

15.74

Base Dissociation Constant (pKb)

-4.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

0080-0045 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

CNS MPO Library (28609 compounds)

Fragments Library (11262 compounds)

GABA Library (7115 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
  • Eye
Agro:
  • Agro
Structure:
  • Fragments
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 0080-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0080-0045?
Check Price and Availability of 0080-0045, 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 0080-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0080-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0080-0045
  • 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 0080-0045 available by request