1927-8049 Screening compound: 3-(ethylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

1927-8049 Screening compound: 3-(ethylsulfanyl)-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
1927-8049 Screening compound: 3-(ethylsulfanyl)-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 1927-8049
3-(ethylsulfanyl)-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

1927-8049

Molecular Formula

C19H15N5O5S (C19 H15 N5 O5 S)

Compound Name

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

IUPAC name

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-hexaene

SMILES

CCSc1nnc(-c(cccc2)c2NC(c(cc2OCOc2c2)c2[N+]([O-])=O)O2)c2n1

InChI

InChI=1S/C19H15N5O5S/c1-2-30-19-21-18-16(22-23-19)10-5-3-4-6-12(10)20-17(29-18)11-7-14-15(28-9-27-14)8-13(11)24(25)26/h3-8,17,20H,2,9H2,1H3/t17-/m0/s1

InChI Key

PZQDIQULBGDZJG-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD01018593

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.692

Distribution Coefficient, logD

3.692

Water Solubility, LogSw

-4.01

Polar Surface Area

102.494

Acid Dissociation Constant (pKa)

17.46

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.10

References: we are preparing a list of scientific research reports with 1927-8049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1927-8049?
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What is the minimum amount of 1927-8049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1927-8049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1927-8049
  • 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 1927-8049 available by request