0250-0039 Screening compound: N-[(1E)-3,4,4-trichloro-2-nitro-1-(phenylsulfanyl)buta-1,3-dien-1-yl]aniline

0250-0039 Screening compound: N-[(1E)-3,4,4-trichloro-2-nitro-1-(phenylsulfanyl)buta-1,3-dien-1-yl]aniline
0250-0039 Screening compound: N-[(1E)-3,4,4-trichloro-2-nitro-1-(phenylsulfanyl)buta-1,3-dien-1-yl]aniline alternative view

Chemical Structure Depiction of ChemDiv screening compound 0250-0039
N-[(1E)-3,4,4-trichloro-2-nitro-1-(phenylsulfanyl)buta-1,3-dien-1-yl]aniline

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

0250-0039

Molecular Formula

C16H11Cl3N2O2S (C16 H11 Cl3 N2 O2 S)

Compound Name

N-[(1E)-3,4,4-trichloro-2-nitro-1-(phenylsulfanyl)buta-1,3-dien-1-yl]aniline

IUPAC name

N-[(1E)-344-trichloro-2-nitro-1-(phenylsulfanyl)buta-13-dien-1-yl]aniline

SMILES

[O-][N+](/C(/C(Cl)=C(Cl)Cl)=C(\Nc1ccccc1)/Sc1ccccc1)=O

InChI

InChI=1S/C16H11Cl3N2O2S/c17-13(15(18)19)14(21(22)23)16(20-11-7-3-1-4-8-11)24-12-9-5-2-6-10-12/h1-10,20H

InChI Key

MCSDFYQDURKRBW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00804910

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.7

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.335

Distribution Coefficient, logD

5.551

Water Solubility, LogSw

-6.42

Polar Surface Area

42.489

Acid Dissociation Constant (pKa)

6.69

Base Dissociation Constant (pKb)

0.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

0250-0039 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0250-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0250-0039?
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What is the minimum amount of 0250-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0250-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0250-0039
  • 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 0250-0039 available by request