Y040-5898 Screening compound: propan-2-yl 2-({3-[(4-chlorophenyl)methyl]-1,2-benzoxazol-6-yl}oxy)acetate

Y040-5898 Screening compound: propan-2-yl 2-({3-[(4-chlorophenyl)methyl]-1,2-benzoxazol-6-yl}oxy)acetate
Y040-5898 Screening compound: propan-2-yl 2-({3-[(4-chlorophenyl)methyl]-1,2-benzoxazol-6-yl}oxy)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-5898
propan-2-yl 2-({3-[(4-chlorophenyl)methyl]-1,2-benzoxazol-6-yl}oxy)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

Y040-5898

Molecular Formula

C19H18ClNO4 (C19 H18 ClNO4)

Compound Name

propan-2-yl 2-({3-[(4-chlorophenyl)methyl]-1,2-benzoxazol-6-yl}oxy)acetate

IUPAC name

propan-2-yl 2-({3-[(4-chlorophenyl)methyl]-12-benzoxazol-6-yl}oxy)acetate

SMILES

CC(C)OC(COc(cc1)cc2c1c(Cc(cc1)ccc1Cl)no2)=O

InChI

InChI=1S/C19H18ClNO4/c1-12(2)24-19(22)11-23-15-7-8-16-17(21-25-18(16)10-15)9-13-3-5-14(20)6-4-13/h3-8,10,12H,9,11H2,1-2H3

InChI Key

LSFURGINDJOIER-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12205948

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.81

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.400

Distribution Coefficient, logD

4.400

Water Solubility, LogSw

-4.60

Polar Surface Area

49.998

Acid Dissociation Constant (pKa)

24.57

Base Dissociation Constant (pKb)

-4.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

Y040-5898 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Cardiovascular Library (22201 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cardiovascular
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with Y040-5898 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-5898?
Check Price and Availability of Y040-5898, 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 Y040-5898 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-5898
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-5898
  • 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 Y040-5898 available by request