7445-0013 Screening compound: ethyl 4-{5-[(1E)-2-{8-hydroxy-7-nitro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}ethenyl]furan-2-yl}benzoate

7445-0013 Screening compound: ethyl 4-{5-[(1E)-2-{8-hydroxy-7-nitro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}ethenyl]furan-2-yl}benzoate
7445-0013 Screening compound: ethyl 4-{5-[(1E)-2-{8-hydroxy-7-nitro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}ethenyl]furan-2-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 7445-0013
ethyl 4-{5-[(1E)-2-{8-hydroxy-7-nitro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}ethenyl]furan-2-yl}benzoate

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

7445-0013

Molecular Formula

C20H15N5O6 (C20 H15 N5 O6)

Compound Name

ethyl 4-{5-[(1E)-2-{8-hydroxy-7-nitro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}ethenyl]furan-2-yl}benzoate

IUPAC name

ethyl 4-{5-[(1E)-2-{8-hydroxy-7-nitro-[124]triazolo[43-b]pyridazin-6-yl}ethenyl]furan-2-yl}benzoate

SMILES

CCOC(c(cc1)ccc1-c1ccc(/C=C/c(c([N+]([O-])=O)c2O)nn3c2nnc3)o1)=O

InChI

InChI=1S/C20H15N5O6/c1-2-30-20(27)13-5-3-12(4-6-13)16-10-8-14(31-16)7-9-15-17(25(28)29)18(26)19-22-21-11-24(19)23-15/h3-11,26H,2H2,1H3

InChI Key

ORHNSDGMSIWRRJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06015293

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.37

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.014

Distribution Coefficient, logD

0.960

Water Solubility, LogSw

-4.18

Polar Surface Area

111.443

Acid Dissociation Constant (pKa)

4.35

Base Dissociation Constant (pKb)

0.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

7445-0013 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 7445-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7445-0013?
Check Price and Availability of 7445-0013, 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 7445-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7445-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7445-0013
  • 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 7445-0013 available by request