5506-0117 Screening compound: (7-benzyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl (2-methylphenyl) ether

5506-0117 Screening compound: (7-benzyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl (2-methylphenyl) ether
5506-0117 Screening compound: (7-benzyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl (2-methylphenyl) ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 5506-0117
(7-benzyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl (2-methylphenyl) 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

5506-0117

Molecular Formula

C21H18N6O (C21 H18 N6 O)

Compound Name

(7-benzyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl (2-methylphenyl) ether

IUPAC name

10-benzyl-5-[(2-methylphenoxy)methyl]-34681011-hexaazatricyclo[7.3.0.0^{26}]dodeca-1(9)24711-pentaene

SMILES

Cc(cccc1)c1OCc1nnc2n1cnc1c2cnn1Cc1ccccc1

InChI

InChI=1S/C21H18N6O/c1-15-7-5-6-10-18(15)28-13-19-24-25-21-17-11-23-27(20(17)22-14-26(19)21)12-16-8-3-2-4-9-16/h2-11,14H,12-13H2,1H3

InChI Key

LZQHEHDPMCDWDW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03287957

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.986

Distribution Coefficient, logD

2.986

Water Solubility, LogSw

-2.89

Polar Surface Area

53.335

Acid Dissociation Constant (pKa)

24.38

Base Dissociation Constant (pKb)

3.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

5506-0117 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5506-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5506-0117?
Check Price and Availability of 5506-0117, 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 5506-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5506-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5506-0117
  • 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 5506-0117 available by request