4861-0247 Screening compound: N1-[(4E)-8-ethoxy-2-(3-methoxyphenyl)-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-ylidene]-4,5-dimethylbenzene-1,2-diamine

4861-0247 Screening compound: N1-[(4E)-8-ethoxy-2-(3-methoxyphenyl)-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-ylidene]-4,5-dimethylbenzene-1,2-diamine
4861-0247 Screening compound: N1-[(4E)-8-ethoxy-2-(3-methoxyphenyl)-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-ylidene]-4,5-dimethylbenzene-1,2-diamine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4861-0247
N1-[(4E)-8-ethoxy-2-(3-methoxyphenyl)-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-ylidene]-4,5-dimethylbenzene-1,2-diamine

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

4861-0247

Molecular Formula

C28H31N3O2 (C28 H31 N3 O2)

Compound Name

N1-[(4E)-8-ethoxy-2-(3-methoxyphenyl)-1,3-dimethyl-2H,4H-cyclohepta[c]pyrrol-4-ylidene]-4,5-dimethylbenzene-1,2-diamine

IUPAC name

N1-[(4E)-8-ethoxy-2-(3-methoxyphenyl)-13-dimethyl-2H4H-cyclohepta[c]pyrrol-4-ylidene]-45-dimethylbenzene-12-diamine

SMILES

CCOC(c(c1c2C)c(C)n2-c2cc(OC)ccc2)=CC=C/C1=N\c(cc(C)c(C)c1)c1N

InChI

InChI=1S/C28H31N3O2/c1-7-33-26-13-9-12-24(30-25-15-18(3)17(2)14-23(25)29)27-19(4)31(20(5)28(26)27)21-10-8-11-22(16-21)32-6/h8-16H,7,29H2,1-6H3

InChI Key

VDYBUIPSPXRAGW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03448016

Chemical and Physical Properties

Saltdata

HClO4

Molecular Weight

441.57

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.103

Distribution Coefficient, logD

6.103

Water Solubility, LogSw

-5.65

Polar Surface Area

44.158

Acid Dissociation Constant (pKa)

21.96

Base Dissociation Constant (pKb)

1.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

4861-0247 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 4861-0247 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4861-0247?
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What is the minimum amount of 4861-0247 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4861-0247
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4861-0247
  • 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 4861-0247 available by request