3456-0170 Screening compound: ethyl 2-cyano-2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate

3456-0170 Screening compound: ethyl 2-cyano-2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate
3456-0170 Screening compound: ethyl 2-cyano-2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3456-0170
ethyl 2-cyano-2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate

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

3456-0170

Molecular Formula

C19H25NO3 (C19 H25 NO3)

Compound Name

ethyl 2-cyano-2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate

IUPAC name

ethyl 2-cyano-2-[22-dimethyl-4-(4-methylphenyl)oxan-4-yl]acetate

SMILES

CCOC(C(C1(CC(C)(C)OCC1)c1ccc(C)cc1)C#N)=O

InChI

InChI=1S/C19H25NO3/c1-5-22-17(21)16(12-20)19(10-11-23-18(3,4)13-19)15-8-6-14(2)7-9-15/h6-9,16H,5,10-11,13H2,1-4H3

InChI Key

CYXLBAWOZNHCJF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01553158

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.916

Distribution Coefficient, logD

3.916

Water Solubility, LogSw

-3.99

Polar Surface Area

45.168

Acid Dissociation Constant (pKa)

13.43

Base Dissociation Constant (pKb)

-7.10

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

3456-0170 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 3456-0170 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3456-0170?
Check Price and Availability of 3456-0170, 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 3456-0170 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3456-0170
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3456-0170
  • 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 3456-0170 available by request