4896-4040 Screening compound: 6-(3-phenyl-1H-pyrazol-4-yl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-4040 Screening compound: 6-(3-phenyl-1H-pyrazol-4-yl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-4040 Screening compound: 6-(3-phenyl-1H-pyrazol-4-yl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4040
6-(3-phenyl-1H-pyrazol-4-yl)-3-(propylsulfanyl)-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

4896-4040

Molecular Formula

C22H20N6OS (C22 H20 N6 OS)

Compound Name

6-(3-phenyl-1H-pyrazol-4-yl)-3-(propylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

9-(3-phenyl-1H-pyrazol-4-yl)-5-(propylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CCCSc1nnc(-c(cccc2)c2NC(c2c[nH]nc2-c2ccccc2)O2)c2n1

InChI

InChI=1S/C22H20N6OS/c1-2-12-30-22-25-21-19(27-28-22)15-10-6-7-11-17(15)24-20(29-21)16-13-23-26-18(16)14-8-4-3-5-9-14/h3-11,13,20,24H,2,12H2,1H3,(H,23,26)/t20-/m0/s1

InChI Key

HUDYQCCKBBOOMK-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD02071233

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.295

Distribution Coefficient, logD

4.295

Water Solubility, LogSw

-4.31

Polar Surface Area

76.487

Acid Dissociation Constant (pKa)

13.39

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with 4896-4040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4040?
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What is the minimum amount of 4896-4040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4040
  • 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 4896-4040 available by request