4872-0666 Screening compound: N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-chloroaniline

4872-0666 Screening compound: N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-chloroaniline
4872-0666 Screening compound: N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-chloroaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound 4872-0666
N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-chloroaniline

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

4872-0666

Molecular Formula

C16H9Cl4N5O2 (C16 H9 Cl4 N5 O2)

Compound Name

N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-chloroaniline

IUPAC name

N-[(1E)-1-(1H-123-benzotriazol-1-yl)-344-trichloro-2-nitrobuta-13-dien-1-yl]-4-chloroaniline

SMILES

[O-][N+](/C(/C(Cl)=C(Cl)Cl)=C(\Nc(cc1)ccc1Cl)/n1nnc2c1cccc2)=O

InChI

InChI=1S/C16H9Cl4N5O2/c17-9-5-7-10(8-6-9)21-16(14(25(26)27)13(18)15(19)20)24-12-4-2-1-3-11(12)22-23-24/h1-8,21H

InChI Key

BYYRECCGAUIATI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03827092

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.09

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.662

Distribution Coefficient, logD

4.490

Water Solubility, LogSw

-6.13

Polar Surface Area

67.144

Acid Dissociation Constant (pKa)

6.26

Base Dissociation Constant (pKb)

-2.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

References: we are preparing a list of scientific research reports with 4872-0666 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4872-0666?
Check Price and Availability of 4872-0666, 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 4872-0666 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4872-0666
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4872-0666
  • 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 4872-0666 available by request