C892-0106 Screening compound: methyl 1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-5-(furan-2-yl)-1H-pyrrole-2-carboxylate

C892-0106 Screening compound: methyl 1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-5-(furan-2-yl)-1H-pyrrole-2-carboxylate
C892-0106 Screening compound: methyl 1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-5-(furan-2-yl)-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C892-0106
methyl 1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-5-(furan-2-yl)-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

C892-0106

Molecular Formula

C20H20N2O4 (C20 H20 N2 O4)

Compound Name

methyl 1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-5-(furan-2-yl)-1H-pyrrole-2-carboxylate

IUPAC name

methyl 1-{[(23-dimethylphenyl)carbamoyl]methyl}-5-(furan-2-yl)-1H-pyrrole-2-carboxylate

SMILES

Cc1cccc(NC(Cn2c(-c3ccco3)ccc2C(OC)=O)=O)c1C

InChI

InChI=1S/C20H20N2O4/c1-13-6-4-7-15(14(13)2)21-19(23)12-22-16(18-8-5-11-26-18)9-10-17(22)20(24)25-3/h4-11H,12H2,1-3H3,(H,21,23)

InChI Key

VSFLGDGIBOOFDW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14807076

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.861

Distribution Coefficient, logD

3.861

Water Solubility, LogSw

-3.99

Polar Surface Area

52.375

Acid Dissociation Constant (pKa)

12.48

Base Dissociation Constant (pKb)

0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C892-0106 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 C892-0106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C892-0106?
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What is the minimum amount of C892-0106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C892-0106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C892-0106
  • 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 C892-0106 available by request