6279-5886 Screening compound: 2-(ethylsulfanyl)-8,8-dimethyl-5-(4-nitro-2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

6279-5886 Screening compound: 2-(ethylsulfanyl)-8,8-dimethyl-5-(4-nitro-2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
6279-5886 Screening compound: 2-(ethylsulfanyl)-8,8-dimethyl-5-(4-nitro-2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 6279-5886
2-(ethylsulfanyl)-8,8-dimethyl-5-(4-nitro-2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-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

6279-5886

Molecular Formula

C22H22N4O6S (C22 H22 N4 O6 S)

Compound Name

2-(ethylsulfanyl)-8,8-dimethyl-5-(4-nitro-2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

IUPAC name

2-(ethylsulfanyl)-88-dimethyl-5-(4-nitro-2H-13-benzodioxol-5-yl)-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

CCSC(N1)=NC(NC(CC(C)(C)C2)=C(C3c(ccc4c5OCO4)c5[N+]([O-])=O)C2=O)=C3C1=O

InChI

InChI=1S/C22H22N4O6S/c1-4-33-21-24-19-16(20(28)25-21)14(15-11(23-19)7-22(2,3)8-12(15)27)10-5-6-13-18(32-9-31-13)17(10)26(29)30/h5-6,14H,4,7-9H2,1-3H3,(H2,23,24,25,28)/t14-/m1/s1

InChI Key

LGUMXPIHUVZDCP-CQSZACIVSA-N

MDL Number (MFCD)

MFCD04065208

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.51

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.391

Distribution Coefficient, logD

1.316

Water Solubility, LogSw

-3.87

Polar Surface Area

107.201

Acid Dissociation Constant (pKa)

5.33

Base Dissociation Constant (pKb)

-0.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

References: we are preparing a list of scientific research reports with 6279-5886 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6279-5886?
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What is the minimum amount of 6279-5886 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6279-5886
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6279-5886
  • 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 6279-5886 available by request