8104-04489 Screening compound: ({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine

8104-04489 Screening compound: ({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine
8104-04489 Screening compound: ({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8104-04489
({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}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

8104-04489

Molecular Formula

C19H22FN5O2S (C19 H22 FN5 O2 S)

Compound Name

({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine

IUPAC name

({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)({2-[(1-methyl-1H-1234-tetrazol-5-yl)sulfanyl]ethyl})amine

SMILES

Cn1nnnc1SCCNCc(cc1)cc(OC)c1OCc(cc1)ccc1F

InChI

InChI=1S/C19H22FN5O2S/c1-25-19(22-23-24-25)28-10-9-21-12-15-5-8-17(18(11-15)26-2)27-13-14-3-6-16(20)7-4-14/h3-8,11,21H,9-10,12-13H2,1-2H3

InChI Key

KXTOQDGNCVNGHV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07406633

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

403.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.048

Distribution Coefficient, logD

-2.248

Water Solubility, LogSw

-2.79

Polar Surface Area

67.134

Acid Dissociation Constant (pKa)

25.04

Base Dissociation Constant (pKb)

11.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

8104-04489 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-infective Library (19449 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8104-04489 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8104-04489?
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What is the minimum amount of 8104-04489 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8104-04489
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8104-04489
  • 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 8104-04489 available by request