C117-0205 Screening compound: 5-(3,4-dimethoxyphenyl)-8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

C117-0205 Screening compound: 5-(3,4-dimethoxyphenyl)-8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
C117-0205 Screening compound: 5-(3,4-dimethoxyphenyl)-8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-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 C117-0205
5-(3,4-dimethoxyphenyl)-8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-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

C117-0205

Molecular Formula

C28H28N4O6S (C28 H28 N4 O6 S)

Compound Name

5-(3,4-dimethoxyphenyl)-8,8-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

IUPAC name

5-(34-dimethoxyphenyl)-88-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

CC(C)(C1)CC(NC(N=C(N2)SCc(cc3)ccc3[N+]([O-])=O)=C(C3c(cc4)cc(OC)c4OC)C2=O)=C3C1=O

InChI

InChI=1S/C28H28N4O6S/c1-28(2)12-18-23(19(33)13-28)22(16-7-10-20(37-3)21(11-16)38-4)24-25(29-18)30-27(31-26(24)34)39-14-15-5-8-17(9-6-15)32(35)36/h5-11,22H,12-14H2,1-4H3,(H2,29,30,31,34)/t22-/m1/s1

InChI Key

QDBCJMIWQYYYJT-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD04457383

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.62

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.470

Distribution Coefficient, logD

1.650

Water Solubility, LogSw

-3.85

Polar Surface Area

105.993

Acid Dissociation Constant (pKa)

5.59

Base Dissociation Constant (pKb)

0.02

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.10

References: we are preparing a list of scientific research reports with C117-0205 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C117-0205?
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What is the minimum amount of C117-0205 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0205
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0205
  • 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 C117-0205 available by request