C799-0088 Screening compound: ethyl 4-formyl-2,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrrole-3-carboxylate

C799-0088 Screening compound: ethyl 4-formyl-2,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrrole-3-carboxylate
C799-0088 Screening compound: ethyl 4-formyl-2,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C799-0088
ethyl 4-formyl-2,5-dimethyl-1-[(4-methylphenyl)methyl]-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

C799-0088

Molecular Formula

C18H21NO3 (C18 H21 NO3)

Compound Name

ethyl 4-formyl-2,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrrole-3-carboxylate

IUPAC name

ethyl 4-formyl-25-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrrole-3-carboxylate

SMILES

CCOC(c1c(C)n(Cc2ccc(C)cc2)c(C)c1C=O)=O

InChI

InChI=1S/C18H21NO3/c1-5-22-18(21)17-14(4)19(13(3)16(17)11-20)10-15-8-6-12(2)7-9-15/h6-9,11H,5,10H2,1-4H3

InChI Key

PBJPIDNCFAPQBL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14280640

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

299.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.322

Distribution Coefficient, logD

3.322

Water Solubility, LogSw

-3.31

Polar Surface Area

36.849

Acid Dissociation Constant (pKa)

27.25

Base Dissociation Constant (pKb)

-3.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C799-0088 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C799-0088 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C799-0088?
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What is the minimum amount of C799-0088 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C799-0088
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C799-0088
  • 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 C799-0088 available by request