6835-5676 Screening compound: 4-[9-bromo-2-(5-methyl-2-furyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl methyl sulfide

6835-5676 Screening compound: 4-[9-bromo-2-(5-methyl-2-furyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl methyl sulfide
6835-5676 Screening compound: 4-[9-bromo-2-(5-methyl-2-furyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl methyl sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6835-5676
4-[9-bromo-2-(5-methyl-2-furyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl methyl sulfide

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

6835-5676

Molecular Formula

C22H19BrN2O2S (C22 H19 BrN2 O2 S)

Compound Name

4-[9-bromo-2-(5-methyl-2-furyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl methyl sulfide

IUPAC name

12-bromo-4-(5-methylfuran-2-yl)-7-[4-(methylsulfanyl)phenyl]-8-oxa-56-diazatricyclo[7.4.0.0^{26}]trideca-1(9)41012-tetraene

SMILES

Cc1ccc(C(CC23)=NN2C(c(cc2)ccc2SC)Oc(cc2)c3cc2Br)o1

InChI

InChI=1S/C22H19BrN2O2S/c1-13-3-9-21(26-13)18-12-19-17-11-15(23)6-10-20(17)27-22(25(19)24-18)14-4-7-16(28-2)8-5-14/h3-11,19,22H,12H2,1-2H3

InChI Key

ULDXLLGPEGVPQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04030085

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.38

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.456

Distribution Coefficient, logD

6.456

Water Solubility, LogSw

-5.91

Polar Surface Area

30.138

Acid Dissociation Constant (pKa)

16.95

Base Dissociation Constant (pKb)

2.35

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.70

6835-5676 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6835-5676 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6835-5676?
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What is the minimum amount of 6835-5676 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6835-5676
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6835-5676
  • 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 6835-5676 available by request