6494-0016 Screening compound: 3-butyl-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

6494-0016 Screening compound: 3-butyl-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
6494-0016 Screening compound: 3-butyl-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6494-0016
3-butyl-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

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

6494-0016

Molecular Formula

C12H15NO2 (C12 H15 NO2)

Compound Name

3-butyl-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

IUPAC name

3-butyl-5-methyl-23-dihydro-13-benzoxazol-2-one

SMILES

CCCCN(c(cc(C)cc1)c1O1)C1=O

InChI

InChI=1S/C12H15NO2/c1-3-4-7-13-10-8-9(2)5-6-11(10)15-12(13)14/h5-6,8H,3-4,7H2,1-2H3

InChI Key

DGFMKJGNAYBXIG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04372612

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

205.26

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.319

Distribution Coefficient, logD

3.319

Water Solubility, LogSw

-3.60

Polar Surface Area

23.317

Acid Dissociation Constant (pKa)

27.52

Base Dissociation Constant (pKb)

-1.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.70

6494-0016 in Drug Discovery

Included in Screening Libraries

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

Cardiovascular Library (22201 compounds)

STING Agonist Library (5895 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Cancer
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 6494-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6494-0016?
Check Price and Availability of 6494-0016, 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 6494-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6494-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6494-0016
  • 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 6494-0016 available by request