6753-0861 Screening compound: 3-[(4-chlorobenzyl)sulfanyl]-6-(5-nitro-2-furyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

6753-0861 Screening compound: 3-[(4-chlorobenzyl)sulfanyl]-6-(5-nitro-2-furyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
6753-0861 Screening compound: 3-[(4-chlorobenzyl)sulfanyl]-6-(5-nitro-2-furyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 6753-0861
3-[(4-chlorobenzyl)sulfanyl]-6-(5-nitro-2-furyl)-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

6753-0861

Molecular Formula

C21H14ClN5O4S (C21 H14 ClN5 O4 S)

Compound Name

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

IUPAC name

5-{[(4-chlorophenyl)methyl]sulfanyl}-9-(5-nitrofuran-2-yl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2461214-hexaene

SMILES

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

InChI

InChI=1S/C21H14ClN5O4S/c22-13-7-5-12(6-8-13)11-32-21-24-20-18(25-26-21)14-3-1-2-4-15(14)23-19(31-20)16-9-10-17(30-16)27(28)29/h1-10,19,23H,11H2/t19-/m0/s1

InChI Key

VMSLICKEUAFGDB-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14712024

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.89

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.475

Distribution Coefficient, logD

4.475

Water Solubility, LogSw

-4.84

Polar Surface Area

94.686

Acid Dissociation Constant (pKa)

16.52

Base Dissociation Constant (pKb)

-0.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.50

References: we are preparing a list of scientific research reports with 6753-0861 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6753-0861?
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What is the minimum amount of 6753-0861 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6753-0861
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6753-0861
  • 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 6753-0861 available by request