S400-0013 Screening compound: 6-(4-methylbenzyl)-4,8-dinitro-2,6-diazatricyclo[6.4.0.0~4,9~]dodecane-3,11-dione

S400-0013 Screening compound: 6-(4-methylbenzyl)-4,8-dinitro-2,6-diazatricyclo[6.4.0.0~4,9~]dodecane-3,11-dione
S400-0013 Screening compound: 6-(4-methylbenzyl)-4,8-dinitro-2,6-diazatricyclo[6.4.0.0~4,9~]dodecane-3,11-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S400-0013
6-(4-methylbenzyl)-4,8-dinitro-2,6-diazatricyclo[6.4.0.0~4,9~]dodecane-3,11-dione

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

S400-0013

Molecular Formula

C18H20N4O6 (C18 H20 N4 O6)

Compound Name

6-(4-methylbenzyl)-4,8-dinitro-2,6-diazatricyclo[6.4.0.0~4,9~]dodecane-3,11-dione

IUPAC name

6-[(4-methylphenyl)methyl]-48-dinitro-26-diazatricyclo[6.4.0.0^{49}]dodecane-311-dione

SMILES

Cc1ccc(CN(CC(C2CC(C3)=O)(C3NC3=O)[N+]([O-])=O)CC23[N+]([O-])=O)cc1

InChI

InChI=1S/C18H20N4O6/c1-11-2-4-12(5-3-11)8-20-9-17(21(25)26)14-6-13(23)7-15(17)19-16(24)18(14,10-20)22(27)28/h2-5,14-15H,6-10H2,1H3,(H,19,24)

InChI Key

GSFRPCUJCYNTOC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27618229

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.38

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.972

Distribution Coefficient, logD

0.972

Water Solubility, LogSw

-2.20

Polar Surface Area

106.537

Acid Dissociation Constant (pKa)

13.78

Base Dissociation Constant (pKb)

3.99

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

55.60

References: we are preparing a list of scientific research reports with S400-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S400-0013?
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What is the minimum amount of S400-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S400-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S400-0013
  • 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 S400-0013 available by request