8017-4505 Screening compound: 3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-8-methoxy-6-nitro-2H-chromen-2-one

8017-4505 Screening compound: 3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-8-methoxy-6-nitro-2H-chromen-2-one
8017-4505 Screening compound: 3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-8-methoxy-6-nitro-2H-chromen-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-4505
3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-8-methoxy-6-nitro-2H-chromen-2-one

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

8017-4505

Molecular Formula

C20H17N3O8 (C20 H17 N3 O8)

Compound Name

3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-8-methoxy-6-nitro-2H-chromen-2-one

IUPAC name

3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-8-methoxy-6-nitro-2H-chromen-2-one

SMILES

COc(cc(cc1C=C2C(N(CC3)CCN3C(c3ccco3)=O)=O)[N+]([O-])=O)c1OC2=O

InChI

InChI=1S/C20H17N3O8/c1-29-16-11-13(23(27)28)9-12-10-14(20(26)31-17(12)16)18(24)21-4-6-22(7-5-21)19(25)15-3-2-8-30-15/h2-3,8-11H,4-7H2,1H3

InChI Key

GUMLWFGIYCPIPG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06005813

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.37

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.240

Distribution Coefficient, logD

1.240

Water Solubility, LogSw

-2.10

Polar Surface Area

103.539

Acid Dissociation Constant (pKa)

29.22

Base Dissociation Constant (pKb)

-3.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8017-4505 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8017-4505 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-4505?
Check Price and Availability of 8017-4505, 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 8017-4505 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-4505
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-4505
  • 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 8017-4505 available by request