8004-9805 Screening compound: 2,2-dimethyl-N-{[4-(4-nitrophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methyl}propanamide

8004-9805 Screening compound: 2,2-dimethyl-N-{[4-(4-nitrophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methyl}propanamide
8004-9805 Screening compound: 2,2-dimethyl-N-{[4-(4-nitrophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methyl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-9805
2,2-dimethyl-N-{[4-(4-nitrophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methyl}propanamide

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

8004-9805

Molecular Formula

C20H21N3O6 (C20 H21 N3 O6)

Compound Name

2,2-dimethyl-N-{[4-(4-nitrophenyl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methyl}propanamide

IUPAC name

22-dimethyl-N-{[4-(4-nitrophenyl)-35-dioxo-10-oxa-4-azatricyclo[5.2.1.0^{26}]dec-8-en-1-yl]methyl}propanamide

SMILES

CC(C)(C)C(NCC1(C(C2C(N3c(cc4)ccc4[N+]([O-])=O)=O)C3=O)OC2C=C1)=O

InChI

InChI=1S/C20H21N3O6/c1-19(2,3)18(26)21-10-20-9-8-13(29-20)14-15(20)17(25)22(16(14)24)11-4-6-12(7-5-11)23(27)28/h4-9,13-15H,10H2,1-3H3,(H,21,26)

InChI Key

VOZNSYVCTSVPFU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00738834

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.4

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.535

Distribution Coefficient, logD

1.535

Water Solubility, LogSw

-2.31

Polar Surface Area

95.062

Acid Dissociation Constant (pKa)

13.78

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

45.00

References: we are preparing a list of scientific research reports with 8004-9805 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-9805?
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What is the minimum amount of 8004-9805 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-9805
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-9805
  • 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 8004-9805 available by request