8013-3502 Screening compound: 4-(4-fluorophenyl)-1-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene

8013-3502 Screening compound: 4-(4-fluorophenyl)-1-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene
8013-3502 Screening compound: 4-(4-fluorophenyl)-1-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3502
4-(4-fluorophenyl)-1-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene

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

8013-3502

Molecular Formula

C21H18FN3 (C21 H18 FN3)

Compound Name

4-(4-fluorophenyl)-1-phenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene

IUPAC name

6-(4-fluorophenyl)-2-phenyl-134-triazatricyclo[5.4.1.0^{412}]dodeca-257(12)-triene

SMILES

Fc(cc1)ccc1-c1cn2nc(-c3ccccc3)n3c2c1CCCC3

InChI

InChI=1S/C21H18FN3/c22-17-11-9-15(10-12-17)19-14-25-21-18(19)8-4-5-13-24(21)20(23-25)16-6-2-1-3-7-16/h1-3,6-7,9-12,14H,4-5,8,13H2

InChI Key

WRKGODAXVHPNDB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03460082

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.39

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.508

Distribution Coefficient, logD

5.508

Water Solubility, LogSw

-5.88

Polar Surface Area

16.144

Acid Dissociation Constant (pKa)

25.79

Base Dissociation Constant (pKb)

0.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.05

8013-3502 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiparasite Library (23996 compounds)

New Agro Library (44492 compounds)

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro
  • Agro

References: we are preparing a list of scientific research reports with 8013-3502 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3502?
Check Price and Availability of 8013-3502, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8013-3502 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3502
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3502
  • 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 8013-3502 available by request