G558-0091 Screening compound: 5-methyl-3-(3-methylbutanoyl)-2,3-dihydro-1,3-benzoxazol-2-one

G558-0091 Screening compound: 5-methyl-3-(3-methylbutanoyl)-2,3-dihydro-1,3-benzoxazol-2-one
G558-0091 Screening compound: 5-methyl-3-(3-methylbutanoyl)-2,3-dihydro-1,3-benzoxazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G558-0091
5-methyl-3-(3-methylbutanoyl)-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

G558-0091

Molecular Formula

C13H15NO3 (C13 H15 NO3)

Compound Name

5-methyl-3-(3-methylbutanoyl)-2,3-dihydro-1,3-benzoxazol-2-one

IUPAC name

5-methyl-3-(3-methylbutanoyl)-23-dihydro-13-benzoxazol-2-one

SMILES

CC(C)CC(N(c(cc(C)cc1)c1O1)C1=O)=O

InChI

InChI=1S/C13H15NO3/c1-8(2)6-12(15)14-10-7-9(3)4-5-11(10)17-13(14)16/h4-5,7-8H,6H2,1-3H3

InChI Key

DCWYVGNJPSIJJM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27144173

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

233.27

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.565

Distribution Coefficient, logD

2.565

Water Solubility, LogSw

-2.87

Polar Surface Area

35.395

Acid Dissociation Constant (pKa)

21.48

Base Dissociation Constant (pKb)

-3.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.50

G558-0091 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Fragments Library (11262 compounds)

STING Agonist Library (5895 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cancer
  • Immune system
Structure:
  • Fragments
Targets:
  • Others

References: we are preparing a list of scientific research reports with G558-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G558-0091?
Check Price and Availability of G558-0091, 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 G558-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G558-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G558-0091
  • 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 G558-0091 available by request