4896-2662 Screening compound: 1-[3-(ethylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

4896-2662 Screening compound: 1-[3-(ethylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
4896-2662 Screening compound: 1-[3-(ethylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-2662
1-[3-(ethylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

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

4896-2662

Molecular Formula

C21H17N5O6S (C21 H17 N5 O6 S)

Compound Name

1-[3-(ethylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

1-[5-(ethylsulfanyl)-9-(6-nitro-2H-13-benzodioxol-5-yl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-10-yl]ethan-1-one

SMILES

CCSc1nnc(-c(cccc2)c2N(C(c(cc2OCOc2c2)c2[N+]([O-])=O)O2)C(C)=O)c2n1

InChI

InChI=1S/C21H17N5O6S/c1-3-33-21-22-19-18(23-24-21)12-6-4-5-7-14(12)25(11(2)27)20(32-19)13-8-16-17(31-10-30-16)9-15(13)26(28)29/h4-9,20H,3,10H2,1-2H3/t20-/m0/s1

InChI Key

OCNZOGNJDMQRDX-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD02071070

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.46

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.249

Distribution Coefficient, logD

3.249

Water Solubility, LogSw

-3.80

Polar Surface Area

104.835

Acid Dissociation Constant (pKa)

19.62

Base Dissociation Constant (pKb)

-0.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with 4896-2662 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-2662?
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-2662
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-2662
  • 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 4896-2662 available by request