2681-3530 Screening compound: ethyl (Z)-3-(3,4-dichlorophenyl)-2-[(2-nitrobenzoyl)amino]-2-propenoate

2681-3530 Screening compound: ethyl (Z)-3-(3,4-dichlorophenyl)-2-[(2-nitrobenzoyl)amino]-2-propenoate
2681-3530 Screening compound: ethyl (Z)-3-(3,4-dichlorophenyl)-2-[(2-nitrobenzoyl)amino]-2-propenoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2681-3530
ethyl (Z)-3-(3,4-dichlorophenyl)-2-[(2-nitrobenzoyl)amino]-2-propenoate

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

2681-3530

Molecular Formula

C18H14Cl2N2O5 (C18 H14 Cl2 N2 O5)

Compound Name

ethyl (Z)-3-(3,4-dichlorophenyl)-2-[(2-nitrobenzoyl)amino]-2-propenoate

IUPAC name

ethyl (2Z)-3-(34-dichlorophenyl)-2-[(2-nitrophenyl)formamido]prop-2-enoate

SMILES

CCOC(/C(/NC(c(cccc1)c1[N+]([O-])=O)=O)=C/c(cc1)cc(Cl)c1Cl)=O

InChI

InChI=1S/C18H14Cl2N2O5/c1-2-27-18(24)15(10-11-7-8-13(19)14(20)9-11)21-17(23)12-5-3-4-6-16(12)22(25)26/h3-10H,2H2,1H3,(H,21,23)

InChI Key

BBEJFUJBVHTDQA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01843063

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.23

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.742

Distribution Coefficient, logD

1.260

Water Solubility, LogSw

-4.90

Polar Surface Area

75.997

Acid Dissociation Constant (pKa)

3.92

Base Dissociation Constant (pKb)

2.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.11

2681-3530 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2681-3530 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2681-3530?
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What is the minimum amount of 2681-3530 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2681-3530
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2681-3530
  • 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 2681-3530 available by request