4896-4054 Screening compound: 4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-6-nitrophenol

4896-4054 Screening compound: 4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-6-nitrophenol
4896-4054 Screening compound: 4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-6-nitrophenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4054
4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-6-nitrophenol

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

4896-4054

Molecular Formula

C20H18BrN5O5S (C20 H18 BrN5 O5 S)

Compound Name

4-[10-bromo-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-6-nitrophenol

IUPAC name

4-[14-bromo-5-(ethylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]-2-ethoxy-6-nitrophenol

SMILES

CCOc(cc(C1Oc2nc(SCC)nnc2-c(cc(cc2)Br)c2N1)cc1[N+]([O-])=O)c1O

InChI

InChI=1S/C20H18BrN5O5S/c1-3-30-15-8-10(7-14(17(15)27)26(28)29)18-22-13-6-5-11(21)9-12(13)16-19(31-18)23-20(25-24-16)32-4-2/h5-9,18,22,27H,3-4H2,1-2H3/t18-/m1/s1

InChI Key

RHUKEPQVJYTAKJ-GOSISDBHSA-N

MDL Number (MFCD)

MFCD02071197

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.36

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.160

Distribution Coefficient, logD

4.343

Water Solubility, LogSw

-4.94

Polar Surface Area

108.067

Acid Dissociation Constant (pKa)

6.65

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

4896-4054 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4896-4054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4054?
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What is the minimum amount of 4896-4054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4054
  • 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 4896-4054 available by request