8016-0163 Screening compound: ethyl 3-[(8-methoxy-6-nitro-2-oxo-2H-chromen-3-yl)formamido]-3-(4-methylphenyl)propanoate

8016-0163 Screening compound: ethyl 3-[(8-methoxy-6-nitro-2-oxo-2H-chromen-3-yl)formamido]-3-(4-methylphenyl)propanoate
8016-0163 Screening compound: ethyl 3-[(8-methoxy-6-nitro-2-oxo-2H-chromen-3-yl)formamido]-3-(4-methylphenyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-0163
ethyl 3-[(8-methoxy-6-nitro-2-oxo-2H-chromen-3-yl)formamido]-3-(4-methylphenyl)propanoate

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

8016-0163

Molecular Formula

C23H22N2O8 (C23 H22 N2 O8)

Compound Name

ethyl 3-[(8-methoxy-6-nitro-2-oxo-2H-chromen-3-yl)formamido]-3-(4-methylphenyl)propanoate

IUPAC name

ethyl 3-[(8-methoxy-6-nitro-2-oxo-2H-chromen-3-yl)formamido]-3-(4-methylphenyl)propanoate

SMILES

CCOC(CC(c1ccc(C)cc1)NC(C1=Cc2cc([N+]([O-])=O)cc(OC)c2OC1=O)=O)=O

InChI

InChI=1S/C23H22N2O8/c1-4-32-20(26)12-18(14-7-5-13(2)6-8-14)24-22(27)17-10-15-9-16(25(29)30)11-19(31-3)21(15)33-23(17)28/h5-11,18H,4,12H2,1-3H3,(H,24,27)/t18-/m0/s1

InChI Key

HQPBCXLSLORVOA-SFHVURJKSA-N

MDL Number (MFCD)

MFCD05259700

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.44

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.674

Distribution Coefficient, logD

3.674

Water Solubility, LogSw

-4.02

Polar Surface Area

106.059

Acid Dissociation Constant (pKa)

10.30

Base Dissociation Constant (pKb)

-2.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.10

8016-0163 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8016-0163 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0163?
Check Price and Availability of 8016-0163, 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 8016-0163 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0163
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0163
  • 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 8016-0163 available by request