4380-0093 Screening compound: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanenitrile

4380-0093 Screening compound: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanenitrile
4380-0093 Screening compound: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4380-0093
3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanenitrile

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

4380-0093

Molecular Formula

C17H25NO (C17 H25 NO)

Compound Name

3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanenitrile

IUPAC name

3-(35-di-tert-butyl-4-hydroxyphenyl)propanenitrile

SMILES

CC(C)(C)c1cc(CCC#N)cc(C(C)(C)C)c1O

InChI

InChI=1S/C17H25NO/c1-16(2,3)13-10-12(8-7-9-18)11-14(15(13)19)17(4,5)6/h10-11,19H,7-8H2,1-6H3

InChI Key

GFYMECOPFJQEAI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00430489

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

259.39

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

4.181

Distribution Coefficient, logD

4.181

Water Solubility, LogSw

-4.13

Polar Surface Area

33.209

Acid Dissociation Constant (pKa)

11.39

Base Dissociation Constant (pKb)

-7.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

58.80

4380-0093 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

GABA Library (7115 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Eye
Targets:
  • Kinases
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4380-0093 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4380-0093?
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What is the minimum amount of 4380-0093 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4380-0093
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4380-0093
  • 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 4380-0093 available by request