3702-0427 Screening compound: 1-{4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl}-3-methylbutan-1-one

3702-0427 Screening compound: 1-{4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl}-3-methylbutan-1-one
3702-0427 Screening compound: 1-{4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl}-3-methylbutan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3702-0427
1-{4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl}-3-methylbutan-1-one

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

3702-0427

Molecular Formula

C18H27N3O5 (C18 H27 N3 O5)

Compound Name

1-{4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl}-3-methylbutan-1-one

IUPAC name

1-{4-[(45-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl}-3-methylbutan-1-one

SMILES

CC(C)CC(N1CCN(Cc(cc(c(OC)c2)OC)c2[N+]([O-])=O)CC1)=O

InChI

InChI=1S/C18H27N3O5/c1-13(2)9-18(22)20-7-5-19(6-8-20)12-14-10-16(25-3)17(26-4)11-15(14)21(23)24/h10-11,13H,5-9,12H2,1-4H3

InChI Key

RHXFUYWIBURVLY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01829908

Chemical and Physical Properties

Saltdata

HOOCCOOH

Molecular Weight

365.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.131

Distribution Coefficient, logD

2.009

Water Solubility, LogSw

-2.43

Polar Surface Area

68.513

Acid Dissociation Constant (pKa)

24.81

Base Dissociation Constant (pKb)

6.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.10

3702-0427 in Drug Discovery

Included in Screening Libraries

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 3702-0427 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3702-0427?
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What is the minimum amount of 3702-0427 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3702-0427
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3702-0427
  • 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 3702-0427 available by request