4872-0676 Screening compound: 1-{1,1-dichloro-3-nitro-3-[(2E)-1,3-oxazolidin-2-ylidene]prop-1-en-2-yl}azepane

4872-0676 Screening compound: 1-{1,1-dichloro-3-nitro-3-[(2E)-1,3-oxazolidin-2-ylidene]prop-1-en-2-yl}azepane
4872-0676 Screening compound: 1-{1,1-dichloro-3-nitro-3-[(2E)-1,3-oxazolidin-2-ylidene]prop-1-en-2-yl}azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound 4872-0676
1-{1,1-dichloro-3-nitro-3-[(2E)-1,3-oxazolidin-2-ylidene]prop-1-en-2-yl}azepane

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

4872-0676

Molecular Formula

C12H17Cl2N3O3 (C12 H17 Cl2 N3 O3)

Compound Name

1-{1,1-dichloro-3-nitro-3-[(2E)-1,3-oxazolidin-2-ylidene]prop-1-en-2-yl}azepane

IUPAC name

1-{11-dichloro-3-nitro-3-[(2E)-13-oxazolidin-2-ylidene]prop-1-en-2-yl}azepane

SMILES

[O-][N+](/C(/C(N1CCCCCC1)=C(Cl)Cl)=C1/OCCN1)=O

InChI

InChI=1S/C12H17Cl2N3O3/c13-11(14)9(16-6-3-1-2-4-7-16)10(17(18)19)12-15-5-8-20-12/h15H,1-8H2

InChI Key

WXVCVZVFZIUHJH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03827093

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.19

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.088

Distribution Coefficient, logD

3.080

Water Solubility, LogSw

-3.54

Polar Surface Area

57.959

Acid Dissociation Constant (pKa)

9.20

Base Dissociation Constant (pKb)

4.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

66.70

4872-0676 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4872-0676 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4872-0676?
Check Price and Availability of 4872-0676, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4872-0676 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4872-0676
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4872-0676
  • 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 4872-0676 available by request