8104-04803 Screening compound: {[4-(benzyloxy)-3-chloro-5-ethoxyphenyl]methyl}({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine

8104-04803 Screening compound: {[4-(benzyloxy)-3-chloro-5-ethoxyphenyl]methyl}({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine
8104-04803 Screening compound: {[4-(benzyloxy)-3-chloro-5-ethoxyphenyl]methyl}({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8104-04803
{[4-(benzyloxy)-3-chloro-5-ethoxyphenyl]methyl}({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine

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

8104-04803

Molecular Formula

C20H24ClN5O2S (C20 H24 ClN5 O2 S)

Compound Name

{[4-(benzyloxy)-3-chloro-5-ethoxyphenyl]methyl}({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine

IUPAC name

{[4-(benzyloxy)-3-chloro-5-ethoxyphenyl]methyl}({2-[(1-methyl-1H-1234-tetrazol-5-yl)sulfanyl]ethyl})amine

SMILES

CCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1

InChI

InChI=1S/C20H24ClN5O2S/c1-3-27-18-12-16(13-22-9-10-29-20-23-24-25-26(20)2)11-17(21)19(18)28-14-15-7-5-4-6-8-15/h4-8,11-12,22H,3,9-10,13-14H2,1-2H3

InChI Key

XNDHTLIGZYIKLK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07406886

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

433.96

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.307

Distribution Coefficient, logD

-0.619

Water Solubility, LogSw

-3.60

Polar Surface Area

66.800

Acid Dissociation Constant (pKa)

25.04

Base Dissociation Constant (pKb)

11.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

8104-04803 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Targeted Diversity Library (40567 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 8104-04803 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8104-04803?
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What is the minimum amount of 8104-04803 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8104-04803
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8104-04803
  • 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 8104-04803 available by request