C879-0959 Screening compound: 4-({[(2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

C879-0959 Screening compound: 4-({[(2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
C879-0959 Screening compound: 4-({[(2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C879-0959
4-({[(2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

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

C879-0959

Molecular Formula

C23H23FN2O4 (C23 H23 FN2 O4)

Compound Name

4-({[(2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

IUPAC name

4-({[(2H-13-benzodioxol-5-yl)methyl]amino}methyl)-1-[(4-fluorophenyl)methyl]-25-dimethyl-1H-pyrrole-3-carboxylic acid

SMILES

Cc1c(CNCc(cc2)cc3c2OCO3)c(C(O)=O)c(C)n1Cc(cc1)ccc1F

InChI

InChI=1S/C23H23FN2O4/c1-14-19(11-25-10-17-5-8-20-21(9-17)30-13-29-20)22(23(27)28)15(2)26(14)12-16-3-6-18(24)7-4-16/h3-9,25H,10-13H2,1-2H3,(H,27,28)

InChI Key

FLYWZUXBHRAHLA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14803297

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.555

Distribution Coefficient, logD

3.555

Water Solubility, LogSw

-4.02

Polar Surface Area

59.225

Acid Dissociation Constant (pKa)

6.39

Base Dissociation Constant (pKb)

13.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

C879-0959 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C879-0959 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C879-0959?
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What is the minimum amount of C879-0959 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C879-0959
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C879-0959
  • 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 C879-0959 available by request