5511-0278 Screening compound: 1-[6-(2-methoxy-5-nitrophenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

5511-0278 Screening compound: 1-[6-(2-methoxy-5-nitrophenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone
5511-0278 Screening compound: 1-[6-(2-methoxy-5-nitrophenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 5511-0278
1-[6-(2-methoxy-5-nitrophenyl)-3-(methylsulfanyl)[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

5511-0278

Molecular Formula

C20H17N5O5S (C20 H17 N5 O5 S)

Compound Name

1-[6-(2-methoxy-5-nitrophenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-ethanone

IUPAC name

1-[9-(2-methoxy-5-nitrophenyl)-5-(methylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-10-yl]ethan-1-one

SMILES

CC(N(C(c(cc(cc1)[N+]([O-])=O)c1OC)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C20H17N5O5S/c1-11(26)24-15-7-5-4-6-13(15)17-18(21-20(31-3)23-22-17)30-19(24)14-10-12(25(27)28)8-9-16(14)29-2/h4-10,19H,1-3H3/t19-/m0/s1

InChI Key

HBTUNLDEXHVWHC-IBGZPJMESA-N

MDL Number (MFCD)

MFCD02376410

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.45

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.297

Distribution Coefficient, logD

3.297

Water Solubility, LogSw

-3.82

Polar Surface Area

95.651

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

References: we are preparing a list of scientific research reports with 5511-0278 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5511-0278?
Check Price and Availability of 5511-0278, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5511-0278 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5511-0278
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5511-0278
  • 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 5511-0278 available by request