4872-0029 Screening compound: (8Z)-3-butoxy-8-(2,3,3-trichloro-1-nitroprop-2-en-1-ylidene)-7-azabicyclo[4.2.0]octa-1(6),2,4-triene

4872-0029 Screening compound: (8Z)-3-butoxy-8-(2,3,3-trichloro-1-nitroprop-2-en-1-ylidene)-7-azabicyclo[4.2.0]octa-1(6),2,4-triene
4872-0029 Screening compound: (8Z)-3-butoxy-8-(2,3,3-trichloro-1-nitroprop-2-en-1-ylidene)-7-azabicyclo[4.2.0]octa-1(6),2,4-triene alternative view

Chemical Structure Depiction of ChemDiv screening compound 4872-0029
(8Z)-3-butoxy-8-(2,3,3-trichloro-1-nitroprop-2-en-1-ylidene)-7-azabicyclo[4.2.0]octa-1(6),2,4-triene

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

4872-0029

Molecular Formula

C14H13Cl3N2O3 (C14 H13 Cl3 N2 O3)

Compound Name

(8Z)-3-butoxy-8-(2,3,3-trichloro-1-nitroprop-2-en-1-ylidene)-7-azabicyclo[4.2.0]octa-1(6),2,4-triene

IUPAC name

(8Z)-3-butoxy-8-(233-trichloro-1-nitroprop-2-en-1-ylidene)-7-azabicyclo[4.2.0]octa-1(6)24-triene

SMILES

CCCCOc(cc1)cc2c1N/C2=C(/C(Cl)=C(Cl)Cl)\[N+]([O-])=O

InChI

InChI=1S/C14H13Cl3N2O3/c1-2-3-6-22-8-4-5-10-9(7-8)12(18-10)13(19(20)21)11(15)14(16)17/h4-5,7,18H,2-3,6H2,1H3

InChI Key

LVASCKDWIHPUMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03448020

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.63

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.679

Distribution Coefficient, logD

2.725

Water Solubility, LogSw

-5.97

Polar Surface Area

52.146

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

0.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

4872-0029 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 4872-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4872-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4872-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4872-0029
  • 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 4872-0029 available by request