0250-0055 Screening compound: N-[(1E)-1-(benzylsulfanyl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-2,4-dimethylaniline

0250-0055 Screening compound: N-[(1E)-1-(benzylsulfanyl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-2,4-dimethylaniline
0250-0055 Screening compound: N-[(1E)-1-(benzylsulfanyl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-2,4-dimethylaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound 0250-0055
N-[(1E)-1-(benzylsulfanyl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-2,4-dimethylaniline

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

0250-0055

Molecular Formula

C19H17Cl3N2O2S (C19 H17 Cl3 N2 O2 S)

Compound Name

N-[(1E)-1-(benzylsulfanyl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-2,4-dimethylaniline

IUPAC name

N-[(1E)-1-(benzylsulfanyl)-344-trichloro-2-nitrobuta-13-dien-1-yl]-24-dimethylaniline

SMILES

Cc(cc1)cc(C)c1N/C(/SCc1ccccc1)=C(/C(Cl)=C(Cl)Cl)\[N+]([O-])=O

InChI

InChI=1S/C19H17Cl3N2O2S/c1-12-8-9-15(13(2)10-12)23-19(17(24(25)26)16(20)18(21)22)27-11-14-6-4-3-5-7-14/h3-10,23H,11H2,1-2H3

InChI Key

ZWXCBAJPUCPGOR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00591601

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.78

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.033

Distribution Coefficient, logD

6.303

Water Solubility, LogSw

-6.36

Polar Surface Area

41.791

Acid Dissociation Constant (pKa)

6.76

Base Dissociation Constant (pKb)

1.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

References: we are preparing a list of scientific research reports with 0250-0055 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0250-0055?
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What is the minimum amount of 0250-0055 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0250-0055
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0250-0055
  • 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 0250-0055 available by request