2727-5016 Screening compound: 2-(2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-4-(4-methoxyphenoxy)-3-oxobutanenitrile

2727-5016 Screening compound: 2-(2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-4-(4-methoxyphenoxy)-3-oxobutanenitrile
2727-5016 Screening compound: 2-(2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-4-(4-methoxyphenoxy)-3-oxobutanenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2727-5016
2-(2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-4-(4-methoxyphenoxy)-3-oxobutanenitrile

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

2727-5016

Molecular Formula

C18H15N3O3 (C18 H15 N3 O3)

Compound Name

2-(2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-4-(4-methoxyphenoxy)-3-oxobutanenitrile

IUPAC name

2-(23-dihydro-1H-13-benzodiazol-2-ylidene)-4-(4-methoxyphenoxy)-3-oxobutanenitrile

SMILES

COc(cc1)ccc1OCC(C(C#N)=C1Nc(cccc2)c2N1)=O

InChI

InChI=1S/C18H15N3O3/c1-23-12-6-8-13(9-7-12)24-11-17(22)14(10-19)18-20-15-4-2-3-5-16(15)21-18/h2-9,20-21H,11H2,1H3

InChI Key

WRDLZNVFUQIIRH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02926760

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

321.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.902

Distribution Coefficient, logD

2.901

Water Solubility, LogSw

-3.41

Polar Surface Area

67.631

Acid Dissociation Constant (pKa)

9.92

Base Dissociation Constant (pKb)

-1.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

References: we are preparing a list of scientific research reports with 2727-5016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2727-5016?
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What is the minimum amount of 2727-5016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2727-5016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2727-5016
  • 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 2727-5016 available by request