2050-0062 Screening compound: 3-(butylsulfanyl)-6-(2-nitrophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

2050-0062 Screening compound: 3-(butylsulfanyl)-6-(2-nitrophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
2050-0062 Screening compound: 3-(butylsulfanyl)-6-(2-nitrophenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 2050-0062
3-(butylsulfanyl)-6-(2-nitrophenyl)-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

2050-0062

Molecular Formula

C20H19N5O3S (C20 H19 N5 O3 S)

Compound Name

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

IUPAC name

5-(butylsulfanyl)-9-(2-nitrophenyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2461214-hexaene

SMILES

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

InChI

InChI=1S/C20H19N5O3S/c1-2-3-12-29-20-22-19-17(23-24-20)13-8-4-6-10-15(13)21-18(28-19)14-9-5-7-11-16(14)25(26)27/h4-11,18,21H,2-3,12H2,1H3/t18-/m0/s1

InChI Key

JCJMQQUYMSOKCK-SFHVURJKSA-N

MDL Number (MFCD)

MFCD01019134

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.835

Distribution Coefficient, logD

4.835

Water Solubility, LogSw

-4.70

Polar Surface Area

85.378

Acid Dissociation Constant (pKa)

17.46

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

References: we are preparing a list of scientific research reports with 2050-0062 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2050-0062?
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What is the minimum amount of 2050-0062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2050-0062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2050-0062
  • 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 2050-0062 available by request