8017-8463 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(trifluoromethyl)-1H-1,3-benzimidazol-7-yl]amine

8017-8463 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(trifluoromethyl)-1H-1,3-benzimidazol-7-yl]amine
8017-8463 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(trifluoromethyl)-1H-1,3-benzimidazol-7-yl]amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-8463
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(trifluoromethyl)-1H-1,3-benzimidazol-7-yl]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

8017-8463

Molecular Formula

C16H12F3N3O2 (C16 H12 F3 N3 O2)

Compound Name

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(trifluoromethyl)-1H-1,3-benzimidazol-7-yl]amine

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-(trifluoromethyl)-1H-13-benzodiazol-7-amine

SMILES

FC(c1nc(cccc2NCc(cc3)cc4c3OCO4)c2[nH]1)(F)F

InChI

InChI=1S/C16H12F3N3O2/c17-16(18,19)15-21-11-3-1-2-10(14(11)22-15)20-7-9-4-5-12-13(6-9)24-8-23-12/h1-6,20H,7-8H2,(H,21,22)

InChI Key

NXLQDYZSCHAZPV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06618663

Chemical and Physical Properties

Saltdata

2HCl

Molecular Weight

335.29

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.359

Distribution Coefficient, logD

3.012

Water Solubility, LogSw

-3.52

Polar Surface Area

46.952

Acid Dissociation Constant (pKa)

7.31

Base Dissociation Constant (pKb)

1.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.75

8017-8463 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Nucleoside Mimetics Library (2197 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 8017-8463 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-8463?
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What is the minimum amount of 8017-8463 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-8463
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-8463
  • 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 8017-8463 available by request