4872-0368 Screening compound: butyl 2-nitro-2-[(2Z)-5-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]acetate

4872-0368 Screening compound: butyl 2-nitro-2-[(2Z)-5-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]acetate
4872-0368 Screening compound: butyl 2-nitro-2-[(2Z)-5-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4872-0368
butyl 2-nitro-2-[(2Z)-5-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]acetate

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

4872-0368

Molecular Formula

C13H14N4O6 (C13 H14 N4 O6)

Compound Name

butyl 2-nitro-2-[(2Z)-5-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]acetate

IUPAC name

butyl 2-nitro-2-[(2Z)-5-nitro-23-dihydro-1H-13-benzodiazol-2-ylidene]acetate

SMILES

CCCCOC(/C(/[N+]([O-])=O)=C1/Nc(cc(cc2)[N+]([O-])=O)c2N1)=O

InChI

InChI=1S/C13H14N4O6/c1-2-3-6-23-13(18)11(17(21)22)12-14-9-5-4-8(16(19)20)7-10(9)15-12/h4-5,7,14-15H,2-3,6H2,1H3

InChI Key

IDNXWCBDVJESCX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03827067

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.28

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.081

Distribution Coefficient, logD

1.019

Water Solubility, LogSw

-3.34

Polar Surface Area

109.545

Acid Dissociation Constant (pKa)

5.34

Base Dissociation Constant (pKb)

-5.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

References: we are preparing a list of scientific research reports with 4872-0368 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4872-0368?
Check Price and Availability of 4872-0368, 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 4872-0368 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4872-0368
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4872-0368
  • 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 4872-0368 available by request