1525-0590 Screening compound: 1,2,3,3,5,6-hexafluoro-4-methyl-6-nitrocyclohexa-1,4-diene

1525-0590 Screening compound: 1,2,3,3,5,6-hexafluoro-4-methyl-6-nitrocyclohexa-1,4-diene
1525-0590 Screening compound: 1,2,3,3,5,6-hexafluoro-4-methyl-6-nitrocyclohexa-1,4-diene alternative view

Chemical Structure Depiction of ChemDiv screening compound 1525-0590
1,2,3,3,5,6-hexafluoro-4-methyl-6-nitrocyclohexa-1,4-diene

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

1525-0590

Molecular Formula

C7H3F6NO2 (C7 H3 F6 NO2)

Compound Name

1,2,3,3,5,6-hexafluoro-4-methyl-6-nitrocyclohexa-1,4-diene

IUPAC name

123356-hexafluoro-4-methyl-6-nitrocyclohexa-14-diene

SMILES

CC(C(C(F)=C(C1([N+]([O-])=O)F)F)(F)F)=C1F

InChI

InChI=1S/C7H3F6NO2/c1-2-3(8)7(13,14(15)16)5(10)4(9)6(2,11)12/h1H3/t7-/m1/s1

InChI Key

JPJKECYAXOMDBG-SSDOTTSWSA-N

MDL Number (MFCD)

MFCD01013635

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

247.1

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.927

Distribution Coefficient, logD

2.927

Water Solubility, LogSw

-3.03

Polar Surface Area

32.206

Acid Dissociation Constant (pKa)

32.31

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

1525-0590 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 1525-0590 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1525-0590?
Check Price and Availability of 1525-0590, 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 1525-0590 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1525-0590
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1525-0590
  • 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 1525-0590 available by request