8013-4452 Screening compound: N-(3-methylpent-1-yn-3-yl)-3-phenylpropanamide

8013-4452 Screening compound: N-(3-methylpent-1-yn-3-yl)-3-phenylpropanamide
8013-4452 Screening compound: N-(3-methylpent-1-yn-3-yl)-3-phenylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4452
N-(3-methylpent-1-yn-3-yl)-3-phenylpropanamide

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

8013-4452

Molecular Formula

C15H19NO (C15 H19 NO)

Compound Name

N-(3-methylpent-1-yn-3-yl)-3-phenylpropanamide

IUPAC name

N-(3-methylpent-1-yn-3-yl)-3-phenylpropanamide

SMILES

CCC(C)(C#C)NC(CCc1ccccc1)=O

InChI

InChI=1S/C15H19NO/c1-4-15(3,5-2)16-14(17)12-11-13-9-7-6-8-10-13/h1,6-10H,5,11-12H2,2-3H3,(H,16,17)/t15-/m1/s1

InChI Key

ZWUDLAISSVORPP-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD03766625

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

229.32

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

2.994

Distribution Coefficient, logD

2.994

Water Solubility, LogSw

-3.24

Polar Surface Area

24.468

Acid Dissociation Constant (pKa)

15.09

Base Dissociation Constant (pKb)

-1.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

8013-4452 in Drug Discovery

Included in Screening Libraries

Soluble Diversity Library (15920 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8013-4452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4452?
Check Price and Availability of 8013-4452, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8013-4452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4452
  • 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 8013-4452 available by request