K805-0681 Screening compound: 3-{9-chloro-5-[4-(methylsulfanyl)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl}phenyl methyl ether

K805-0681 Screening compound: 3-{9-chloro-5-[4-(methylsulfanyl)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl}phenyl methyl ether
K805-0681 Screening compound: 3-{9-chloro-5-[4-(methylsulfanyl)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl}phenyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound K805-0681
3-{9-chloro-5-[4-(methylsulfanyl)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl}phenyl methyl ether

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

K805-0681

Molecular Formula

C24H21ClN2O2S (C24 H21 ClN2 O2 S)

Compound Name

3-{9-chloro-5-[4-(methylsulfanyl)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl}phenyl methyl ether

IUPAC name

12-chloro-4-(3-methoxyphenyl)-7-[4-(methylsulfanyl)phenyl]-8-oxa-56-diazatricyclo[7.4.0.0^{26}]trideca-1(9)41012-tetraene

SMILES

COc1cccc(C(CC23)=NN2C(c(cc2)ccc2SC)Oc(cc2)c3cc2Cl)c1

InChI

InChI=1S/C24H21ClN2O2S/c1-28-18-5-3-4-16(12-18)21-14-22-20-13-17(25)8-11-23(20)29-24(27(22)26-21)15-6-9-19(30-2)10-7-15/h3-13,22,24H,14H2,1-2H3

InChI Key

ZRJVQQDBLOTKDL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05827136

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.96

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.690

Distribution Coefficient, logD

6.690

Water Solubility, LogSw

-6.68

Polar Surface Area

29.590

Acid Dissociation Constant (pKa)

16.85

Base Dissociation Constant (pKb)

3.27

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

20.80

References: we are preparing a list of scientific research reports with K805-0681 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K805-0681?
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What is the minimum amount of K805-0681 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K805-0681
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K805-0681
  • 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 K805-0681 available by request