6848-0111 Screening compound: 3-[(4-chlorobenzyl)sulfanyl]-6-[(E)-2-(5-nitro-2-furyl)-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6848-0111 Screening compound: 3-[(4-chlorobenzyl)sulfanyl]-6-[(E)-2-(5-nitro-2-furyl)-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
6848-0111 Screening compound: 3-[(4-chlorobenzyl)sulfanyl]-6-[(E)-2-(5-nitro-2-furyl)-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 6848-0111
3-[(4-chlorobenzyl)sulfanyl]-6-[(E)-2-(5-nitro-2-furyl)-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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

6848-0111

Molecular Formula

C23H16ClN5O4S (C23 H16 ClN5 O4 S)

Compound Name

3-[(4-chlorobenzyl)sulfanyl]-6-[(E)-2-(5-nitro-2-furyl)-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

5-{[(4-chlorophenyl)methyl]sulfanyl}-9-[(1E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

[O-][N+](c1ccc(/C=C/C2Oc3nc(SCc(cc4)ccc4Cl)nnc3-c(cccc3)c3N2)o1)=O

InChI

InChI=1S/C23H16ClN5O4S/c24-15-7-5-14(6-8-15)13-34-23-26-22-21(27-28-23)17-3-1-2-4-18(17)25-19(33-22)11-9-16-10-12-20(32-16)29(30)31/h1-12,19,25H,13H2/t19-/m0/s1

InChI Key

YOGVTVAQCZHUKP-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14712112

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.93

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.941

Distribution Coefficient, logD

4.941

Water Solubility, LogSw

-5.15

Polar Surface Area

94.205

Acid Dissociation Constant (pKa)

18.74

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

8.70

References: we are preparing a list of scientific research reports with 6848-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 6848-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6848-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6848-0111
  • 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 6848-0111 available by request