C117-0102 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-5-(4-hydroxyphenyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione

C117-0102 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-5-(4-hydroxyphenyl)-3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-b]quinoline-4,6-dione
C117-0102 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-5-(4-hydroxyphenyl)-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 C117-0102
2-{[(2-fluorophenyl)methyl]sulfanyl}-5-(4-hydroxyphenyl)-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

C117-0102

Molecular Formula

C24H20FN3O3S (C24 H20 FN3 O3 S)

Compound Name

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

IUPAC name

2-{[(2-fluorophenyl)methyl]sulfanyl}-5-(4-hydroxyphenyl)-3H4H5H6H7H8H9H10H-pyrimido[45-b]quinoline-46-dione

SMILES

Oc1ccc(C(C(C(CCC2)=O)=C2N2)C(C(N3)=O)=C2N=C3SCc(cccc2)c2F)cc1

InChI

InChI=1S/C24H20FN3O3S/c25-16-5-2-1-4-14(16)12-32-24-27-22-21(23(31)28-24)19(13-8-10-15(29)11-9-13)20-17(26-22)6-3-7-18(20)30/h1-2,4-5,8-11,19,29H,3,6-7,12H2,(H2,26,27,28,31)/t19-/m1/s1

InChI Key

TTYPMGGBVLMUOY-LJQANCHMSA-N

MDL Number (MFCD)

MFCD04457306

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.229

Distribution Coefficient, logD

1.791

Water Solubility, LogSw

-3.52

Polar Surface Area

74.968

Acid Dissociation Constant (pKa)

5.98

Base Dissociation Constant (pKb)

1.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.80

References: we are preparing a list of scientific research reports with C117-0102 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C117-0102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C117-0102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C117-0102
  • 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 C117-0102 available by request