R053-0023 Screening compound: 3,5-dinitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoic acid

R053-0023 Screening compound: 3,5-dinitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoic acid
R053-0023 Screening compound: 3,5-dinitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound R053-0023
3,5-dinitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoic acid

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

R053-0023

Molecular Formula

C18H16N4O7 (C18 H16 N4 O7)

Compound Name

3,5-dinitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzoic acid

IUPAC name

35-dinitro-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}benzoic acid

SMILES

[O-][N+](c1cc(C(O)=O)cc([N+]([O-])=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O

InChI

InChI=1S/C18H16N4O7/c23-16-3-1-2-13-12-4-10(8-20(13)16)7-19(9-12)17-14(21(26)27)5-11(18(24)25)6-15(17)22(28)29/h1-3,5-6,10,12H,4,7-9H2,(H,24,25)

InChI Key

QQCADPSZEPGUMB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02089375

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.35

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.527

Distribution Coefficient, logD

0.282

Water Solubility, LogSw

-3.93

Polar Surface Area

113.357

Acid Dissociation Constant (pKa)

4.16

Base Dissociation Constant (pKb)

-0.78

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with R053-0023 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound R053-0023?
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What is the minimum amount of R053-0023 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for R053-0023
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for R053-0023
  • 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 R053-0023 available by request