3330-4985 Screening compound: butyl 2-{[4-(3-nitrophenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate

3330-4985 Screening compound: butyl 2-{[4-(3-nitrophenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate
3330-4985 Screening compound: butyl 2-{[4-(3-nitrophenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3330-4985
butyl 2-{[4-(3-nitrophenyl)-2-oxo-2H-chromen-7-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

3330-4985

Molecular Formula

C21H19NO7 (C21 H19 NO7)

Compound Name

butyl 2-{[4-(3-nitrophenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate

IUPAC name

butyl 2-{[4-(3-nitrophenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate

SMILES

CCCCOC(COc(cc1)cc(O2)c1C(c1cccc([N+]([O-])=O)c1)=CC2=O)=O

InChI

InChI=1S/C21H19NO7/c1-2-3-9-27-21(24)13-28-16-7-8-17-18(12-20(23)29-19(17)11-16)14-5-4-6-15(10-14)22(25)26/h4-8,10-12H,2-3,9,13H2,1H3

InChI Key

SJNNLMPEBTWTSV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01540163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.38

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.641

Distribution Coefficient, logD

3.641

Water Solubility, LogSw

-3.93

Polar Surface Area

81.708

Acid Dissociation Constant (pKa)

24.85

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

3330-4985 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3330-4985 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3330-4985?
Check Price and Availability of 3330-4985, 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 3330-4985 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3330-4985
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3330-4985
  • 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 3330-4985 available by request