3683-0558 Screening compound: 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile

3683-0558 Screening compound: 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile
3683-0558 Screening compound: 2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3683-0558
2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile

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

3683-0558

Molecular Formula

C17H23NO (C17 H23 NO)

Compound Name

2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile

IUPAC name

2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]acetonitrile

SMILES

CCC(C)(C1)OCCC1(CC#N)c1ccc(C)cc1

InChI

InChI=1S/C17H23NO/c1-4-16(3)13-17(9-11-18,10-12-19-16)15-7-5-14(2)6-8-15/h5-8H,4,9-10,12-13H2,1-3H3

InChI Key

CSNZYKGDMZNTDC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01897965

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

257.38

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

4.156

Distribution Coefficient, logD

4.156

Water Solubility, LogSw

-4.17

Polar Surface Area

25.044

Acid Dissociation Constant (pKa)

21.87

Base Dissociation Constant (pKb)

-7.10

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

58.80

3683-0558 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3683-0558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3683-0558?
Check Price and Availability of 3683-0558, 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 3683-0558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3683-0558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3683-0558
  • 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 3683-0558 available by request