0819-1018 Screening compound: N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-ethoxyaniline

0819-1018 Screening compound: N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-ethoxyaniline
0819-1018 Screening compound: N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-ethoxyaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound 0819-1018
N-[(1E)-1-(1H-1,2,3-benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-yl]-4-ethoxyaniline

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

0819-1018

Molecular Formula

C18H14Cl3N5O3 (C18 H14 Cl3 N5 O3)

Compound Name

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

IUPAC name

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

SMILES

CCOc(cc1)ccc1N/C(/n1nnc2c1cccc2)=C(/C(Cl)=C(Cl)Cl)\[N+]([O-])=O

InChI

InChI=1S/C18H14Cl3N5O3/c1-2-29-12-9-7-11(8-10-12)22-18(16(26(27)28)15(19)17(20)21)25-14-6-4-3-5-13(14)23-24-25/h3-10,22H,2H2,1H3

InChI Key

PBPQCNDCDNVVPY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00992501

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.7

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.436

Distribution Coefficient, logD

5.270

Water Solubility, LogSw

-5.92

Polar Surface Area

74.268

Acid Dissociation Constant (pKa)

7.73

Base Dissociation Constant (pKb)

-1.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

References: we are preparing a list of scientific research reports with 0819-1018 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 0819-1018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0819-1018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0819-1018
  • 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 0819-1018 available by request