0330-0087 Screening compound: 4,4,4-trichloro-1-(4-nitrophenyl)-3-[(E)-[(4-nitrophenyl)methylidene]amino]butan-1-one

0330-0087 Screening compound: 4,4,4-trichloro-1-(4-nitrophenyl)-3-[(E)-[(4-nitrophenyl)methylidene]amino]butan-1-one
0330-0087 Screening compound: 4,4,4-trichloro-1-(4-nitrophenyl)-3-[(E)-[(4-nitrophenyl)methylidene]amino]butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 0330-0087
4,4,4-trichloro-1-(4-nitrophenyl)-3-[(E)-[(4-nitrophenyl)methylidene]amino]butan-1-one

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

0330-0087

Molecular Formula

C17H12Cl3N3O5 (C17 H12 Cl3 N3 O5)

Compound Name

4,4,4-trichloro-1-(4-nitrophenyl)-3-[(E)-[(4-nitrophenyl)methylidene]amino]butan-1-one

IUPAC name

444-trichloro-1-(4-nitrophenyl)-3-[(E)-[(4-nitrophenyl)methylidene]amino]butan-1-one

SMILES

[O-][N+](c1ccc(/C=N/C(CC(c(cc2)ccc2[N+]([O-])=O)=O)C(Cl)(Cl)Cl)cc1)=O

InChI

InChI=1S/C17H12Cl3N3O5/c18-17(19,20)16(21-10-11-1-5-13(6-2-11)22(25)26)9-15(24)12-3-7-14(8-4-12)23(27)28/h1-8,10,16H,9H2/b21-10+/t16-/m0/s1

InChI Key

UATKMMKWSZSPTD-CTJICSLTSA-N

MDL Number (MFCD)

MFCD00357070

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.66

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.859

Distribution Coefficient, logD

4.839

Water Solubility, LogSw

-5.29

Polar Surface Area

89.328

Acid Dissociation Constant (pKa)

21.36

Base Dissociation Constant (pKb)

6.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.60

0330-0087 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 0330-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0330-0087?
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What is the minimum amount of 0330-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0330-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0330-0087
  • 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 0330-0087 available by request