4483-3301 Screening compound: 2-(4-methyl-3-nitrophenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetate

4483-3301 Screening compound: 2-(4-methyl-3-nitrophenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetate
4483-3301 Screening compound: 2-(4-methyl-3-nitrophenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4483-3301
2-(4-methyl-3-nitrophenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-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

4483-3301

Molecular Formula

C20H18N2O7 (C20 H18 N2 O7)

Compound Name

2-(4-methyl-3-nitrophenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)acetate

IUPAC name

2-(4-methyl-3-nitrophenyl)-2-oxoethyl 2-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}acetate

SMILES

Cc(ccc(C(COC(CN(C(C1C2C3C=CC1C3)=O)C2=O)=O)=O)c1)c1[N+]([O-])=O

InChI

InChI=1S/C20H18N2O7/c1-10-2-3-11(7-14(10)22(27)28)15(23)9-29-16(24)8-21-19(25)17-12-4-5-13(6-12)18(17)20(21)26/h2-5,7,12-13,17-18H,6,8-9H2,1H3

InChI Key

KOTBAVYTFOXIEH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02318458

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.37

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.737

Distribution Coefficient, logD

1.737

Water Solubility, LogSw

-2.32

Polar Surface Area

97.198

Acid Dissociation Constant (pKa)

18.15

Base Dissociation Constant (pKb)

-9.16

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

40.00

4483-3301 in Drug Discovery

Included in Screening Libraries

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

Selective Target Activity Profiling Library (14702 compounds)

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 4483-3301 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4483-3301?
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What is the minimum amount of 4483-3301 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4483-3301
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4483-3301
  • 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 4483-3301 available by request