D040-0468 Screening compound: 3,7-diethyl 8-methyl-1-(3-nitrophenyl)-9-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate

D040-0468 Screening compound: 3,7-diethyl 8-methyl-1-(3-nitrophenyl)-9-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate
D040-0468 Screening compound: 3,7-diethyl 8-methyl-1-(3-nitrophenyl)-9-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D040-0468
3,7-diethyl 8-methyl-1-(3-nitrophenyl)-9-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate

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

D040-0468

Molecular Formula

C23H22N4O6S2 (C23 H22 N4 O6 S2)

Compound Name

3,7-diethyl 8-methyl-1-(3-nitrophenyl)-9-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate

IUPAC name

37-diethyl 8-methyl-1-(3-nitrophenyl)-9-phenyl-46-dithia-129-triazaspiro[4.4]nona-27-diene-37-dicarboxylate

SMILES

CCOC(C(SC12SC(C(OCC)=O)=NN1c1cc([N+]([O-])=O)ccc1)=C(C)N2c1ccccc1)=O

InChI

InChI=1S/C23H22N4O6S2/c1-4-32-21(28)19-15(3)25(16-10-7-6-8-11-16)23(34-19)26(24-20(35-23)22(29)33-5-2)17-12-9-13-18(14-17)27(30)31/h6-14H,4-5H2,1-3H3/t23-/m0/s1

InChI Key

ZRADIRNPXJTTMK-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD03669723

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.58

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.085

Distribution Coefficient, logD

5.085

Water Solubility, LogSw

-4.98

Polar Surface Area

90.345

Acid Dissociation Constant (pKa)

29.57

Base Dissociation Constant (pKb)

-2.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.10

References: we are preparing a list of scientific research reports with D040-0468 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D040-0468?
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What is the minimum amount of D040-0468 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D040-0468
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D040-0468
  • 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 D040-0468 available by request