8013-7945 Screening compound: 4-[4-(4-bromophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulen-1-yl]phenyl methyl ether

8013-7945 Screening compound: 4-[4-(4-bromophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulen-1-yl]phenyl methyl ether
8013-7945 Screening compound: 4-[4-(4-bromophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulen-1-yl]phenyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-7945
4-[4-(4-bromophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulen-1-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

8013-7945

Molecular Formula

C22H20BrN3O (C22 H20 BrN3 O)

Compound Name

4-[4-(4-bromophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulen-1-yl]phenyl methyl ether

IUPAC name

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

SMILES

COc(cc1)ccc1-c(n1CCCC2)nn3c1c2c(-c(cc1)ccc1Br)c3

InChI

InChI=1S/C22H20BrN3O/c1-27-18-11-7-16(8-12-18)21-24-26-14-20(15-5-9-17(23)10-6-15)19-4-2-3-13-25(21)22(19)26/h5-12,14H,2-4,13H2,1H3

InChI Key

XVQWCJRQWYVABF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03460456

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.32

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.400

Distribution Coefficient, logD

6.400

Water Solubility, LogSw

-5.61

Polar Surface Area

23.688

Acid Dissociation Constant (pKa)

25.79

Base Dissociation Constant (pKb)

0.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.73

References: we are preparing a list of scientific research reports with 8013-7945 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-7945?
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What is the minimum amount of 8013-7945 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-7945
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-7945
  • 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 8013-7945 available by request