6527-0101 Screening compound: 5-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl 4-methoxybenzoate

6527-0101 Screening compound: 5-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl 4-methoxybenzoate
6527-0101 Screening compound: 5-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl 4-methoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6527-0101
5-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl 4-methoxybenzoate

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

6527-0101

Molecular Formula

C20H12N2O7 (C20 H12 N2 O7)

Compound Name

5-nitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl 4-methoxybenzoate

IUPAC name

7-nitro-24-dioxo-3-azatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaen-3-yl 4-methoxybenzoate

SMILES

COc(cc1)ccc1C(ON(C(c1c2c3cc([N+]([O-])=O)cc2ccc1)=O)C3=O)=O

InChI

InChI=1S/C20H12N2O7/c1-28-14-7-5-11(6-8-14)20(25)29-21-18(23)15-4-2-3-12-9-13(22(26)27)10-16(17(12)15)19(21)24/h2-10H,1H3

InChI Key

VGGONTYILIDPRZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08161705

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.32

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.818

Distribution Coefficient, logD

2.818

Water Solubility, LogSw

-3.81

Polar Surface Area

92.680

Acid Dissociation Constant (pKa)

33.29

Base Dissociation Constant (pKb)

-5.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.00

References: we are preparing a list of scientific research reports with 6527-0101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6527-0101?
Check Price and Availability of 6527-0101, 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 6527-0101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6527-0101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6527-0101
  • 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 6527-0101 available by request