8004-6689 Screening compound: 2,2-dimethyl-5-oxooxolane-3-carbonitrile

8004-6689 Screening compound: 2,2-dimethyl-5-oxooxolane-3-carbonitrile
8004-6689 Screening compound: 2,2-dimethyl-5-oxooxolane-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-6689
2,2-dimethyl-5-oxooxolane-3-carbonitrile

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

8004-6689

Molecular Formula

C7H9NO2 (C7 H9 NO2)

Compound Name

2,2-dimethyl-5-oxooxolane-3-carbonitrile

IUPAC name

22-dimethyl-5-oxooxolane-3-carbonitrile

SMILES

CC(C)(C(C1)C#N)OC1=O

InChI

InChI=1S/C7H9NO2/c1-7(2)5(4-8)3-6(9)10-7/h5H,3H2,1-2H3/t5-/m0/s1

InChI Key

KGUHSNHZJNPLAB-YFKPBYRVSA-N

MDL Number (MFCD)

MFCD00746224

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

139.15

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

0.905

Distribution Coefficient, logD

0.905

Water Solubility, LogSw

-0.63

Polar Surface Area

38.203

Acid Dissociation Constant (pKa)

12.08

Base Dissociation Constant (pKb)

-4.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

71.40

8004-6689 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8004-6689 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-6689?
Check Price and Availability of 8004-6689, 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 8004-6689 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-6689
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-6689
  • 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 8004-6689 available by request