8013-3855 Screening compound: ethyl 3-[(6-bromo-2-oxo-2H-chromen-3-yl)formamido]-3-(3-nitrophenyl)propanoate

8013-3855 Screening compound: ethyl 3-[(6-bromo-2-oxo-2H-chromen-3-yl)formamido]-3-(3-nitrophenyl)propanoate
8013-3855 Screening compound: ethyl 3-[(6-bromo-2-oxo-2H-chromen-3-yl)formamido]-3-(3-nitrophenyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3855
ethyl 3-[(6-bromo-2-oxo-2H-chromen-3-yl)formamido]-3-(3-nitrophenyl)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

8013-3855

Molecular Formula

C21H17BrN2O7 (C21 H17 BrN2 O7)

Compound Name

ethyl 3-[(6-bromo-2-oxo-2H-chromen-3-yl)formamido]-3-(3-nitrophenyl)propanoate

IUPAC name

ethyl 3-[(6-bromo-2-oxo-2H-chromen-3-yl)formamido]-3-(3-nitrophenyl)propanoate

SMILES

CCOC(CC(c1cc([N+]([O-])=O)ccc1)NC(C1=Cc(cc(cc2)Br)c2OC1=O)=O)=O

InChI

InChI=1S/C21H17BrN2O7/c1-2-30-19(25)11-17(12-4-3-5-15(9-12)24(28)29)23-20(26)16-10-13-8-14(22)6-7-18(13)31-21(16)27/h3-10,17H,2,11H2,1H3,(H,23,26)/t17-/m0/s1

InChI Key

SVXICWVIPBPHJK-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD03766384

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.28

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.831

Distribution Coefficient, logD

3.822

Water Solubility, LogSw

-4.08

Polar Surface Area

98.744

Acid Dissociation Constant (pKa)

9.05

Base Dissociation Constant (pKb)

-5.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

8013-3855 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-3855 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3855?
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What is the minimum amount of 8013-3855 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3855
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3855
  • 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 8013-3855 available by request