8018-5406 Screening compound: 1-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,3-benzodiazol-2-amine

8018-5406 Screening compound: 1-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,3-benzodiazol-2-amine
8018-5406 Screening compound: 1-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,3-benzodiazol-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-5406
1-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,3-benzodiazol-2-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

8018-5406

Molecular Formula

C15H12F3N3 (C15 H12 F3 N3)

Compound Name

1-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,3-benzodiazol-2-amine

IUPAC name

1-{[4-(trifluoromethyl)phenyl]methyl}-1H-13-benzodiazol-2-amine

SMILES

Nc1nc(cccc2)c2n1Cc1ccc(C(F)(F)F)cc1

InChI

InChI=1S/C15H12F3N3/c16-15(17,18)11-7-5-10(6-8-11)9-21-13-4-2-1-3-12(13)20-14(21)19/h1-8H,9H2,(H2,19,20)

InChI Key

PADBIPPTRVDGRZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07790169

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

291.28

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.966

Distribution Coefficient, logD

3.775

Water Solubility, LogSw

-4.50

Polar Surface Area

30.929

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

7.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

8018-5406 in Drug Discovery

Included in Screening Libraries

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

Ion Channels Focused Library (26372 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8018-5406 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-5406?
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What is the minimum amount of 8018-5406 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-5406
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-5406
  • 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 8018-5406 available by request