2050-0166 Screening compound: 3-(butylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

2050-0166 Screening compound: 3-(butylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
2050-0166 Screening compound: 3-(butylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 2050-0166
3-(butylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-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

2050-0166

Molecular Formula

C21H19N5O5S (C21 H19 N5 O5 S)

Compound Name

3-(butylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

5-(butylsulfanyl)-9-(6-nitro-2H-13-benzodioxol-5-yl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2461214-hexaene

SMILES

CCCCSc1nnc(-c(cccc2)c2NC(c(cc2OCOc2c2)c2[N+]([O-])=O)O2)c2n1

InChI

InChI=1S/C21H19N5O5S/c1-2-3-8-32-21-23-20-18(24-25-21)12-6-4-5-7-14(12)22-19(31-20)13-9-16-17(30-11-29-16)10-15(13)26(27)28/h4-7,9-10,19,22H,2-3,8,11H2,1H3/t19-/m0/s1

InChI Key

QYOFCPIURQNXCE-IBGZPJMESA-N

MDL Number (MFCD)

MFCD01019247

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.709

Distribution Coefficient, logD

4.709

Water Solubility, LogSw

-4.57

Polar Surface Area

102.494

Acid Dissociation Constant (pKa)

17.46

Base Dissociation Constant (pKb)

-0.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

References: we are preparing a list of scientific research reports with 2050-0166 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2050-0166?
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What is the minimum amount of 2050-0166 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2050-0166
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2050-0166
  • 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 2050-0166 available by request