5857-0198 Screening compound: 2-amino-4-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile

5857-0198 Screening compound: 2-amino-4-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
5857-0198 Screening compound: 2-amino-4-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 5857-0198
2-amino-4-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile

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

5857-0198

Molecular Formula

C24H18N2O3 (C24 H18 N2 O3)

Compound Name

2-amino-4-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile

IUPAC name

2-amino-4-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile

SMILES

COc(cc(C1C(C#N)=C(N)Oc2c1ccc1ccccc12)cc1)c1OCC#C

InChI

InChI=1S/C24H18N2O3/c1-3-12-28-20-11-9-16(13-21(20)27-2)22-18-10-8-15-6-4-5-7-17(15)23(18)29-24(26)19(22)14-25/h1,4-11,13,22H,12,26H2,2H3/t22-/m1/s1

InChI Key

DIPBEFPDSOVYHY-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD03828214

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.937

Distribution Coefficient, logD

3.937

Water Solubility, LogSw

-4.51

Polar Surface Area

60.841

Acid Dissociation Constant (pKa)

14.96

Base Dissociation Constant (pKb)

-1.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.50

5857-0198 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5857-0198 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5857-0198?
Check Price and Availability of 5857-0198, 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 5857-0198 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5857-0198
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5857-0198
  • 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 5857-0198 available by request