5042-0614 Screening compound: 2-(2-methylphenyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate

5042-0614 Screening compound: 2-(2-methylphenyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate
5042-0614 Screening compound: 2-(2-methylphenyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5042-0614
2-(2-methylphenyl)-4-oxo-4H-3,1-benzoxazin-6-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

5042-0614

Molecular Formula

C17H13NO4 (C17 H13 NO4)

Compound Name

2-(2-methylphenyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate

IUPAC name

2-(2-methylphenyl)-4-oxo-4H-31-benzoxazin-6-yl acetate

SMILES

CC(Oc(cc1)cc2c1N=C(c1c(C)cccc1)OC2=O)=O

InChI

InChI=1S/C17H13NO4/c1-10-5-3-4-6-13(10)16-18-15-8-7-12(21-11(2)19)9-14(15)17(20)22-16/h3-9H,1-2H3

InChI Key

BNFPNOKQWQQNSP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02189752

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

295.29

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.416

Distribution Coefficient, logD

2.416

Water Solubility, LogSw

-2.94

Polar Surface Area

50.937

Acid Dissociation Constant (pKa)

22.67

Base Dissociation Constant (pKb)

-0.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

5042-0614 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

Cardiovascular Library (22201 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Cardiovascular
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Mechanism of action:
  • Epigenetic
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 5042-0614 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5042-0614?
Check Price and Availability of 5042-0614, 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 5042-0614 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5042-0614
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5042-0614
  • 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 5042-0614 available by request