8004-3417 Screening compound: (4-nitrophenyl)methyl 2,4-dinitrobenzoate

8004-3417 Screening compound: (4-nitrophenyl)methyl 2,4-dinitrobenzoate
8004-3417 Screening compound: (4-nitrophenyl)methyl 2,4-dinitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-3417
(4-nitrophenyl)methyl 2,4-dinitrobenzoate

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

8004-3417

Molecular Formula

C14H9N3O8 (C14 H9 N3 O8)

Compound Name

(4-nitrophenyl)methyl 2,4-dinitrobenzoate

IUPAC name

(4-nitrophenyl)methyl 24-dinitrobenzoate

SMILES

[O-][N+](c1ccc(COC(c(ccc([N+]([O-])=O)c2)c2[N+]([O-])=O)=O)cc1)=O

InChI

InChI=1S/C14H9N3O8/c18-14(25-8-9-1-3-10(4-2-9)15(19)20)12-6-5-11(16(21)22)7-13(12)17(23)24/h1-7H,8H2

InChI Key

MYLOYNFEPHXCCH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00636944

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.24

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.275

Distribution Coefficient, logD

3.275

Water Solubility, LogSw

-3.72

Polar Surface Area

120.940

Acid Dissociation Constant (pKa)

29.97

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.10

8004-3417 in Drug Discovery

Included in Screening Libraries

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8004-3417 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-3417?
Check Price and Availability of 8004-3417, 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 8004-3417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-3417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-3417
  • 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 8004-3417 available by request