8013-3817 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(3,5-dinitrobenzoyl)piperazine

8013-3817 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(3,5-dinitrobenzoyl)piperazine
8013-3817 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(3,5-dinitrobenzoyl)piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3817
1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(3,5-dinitrobenzoyl)piperazine

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

8013-3817

Molecular Formula

C19H18N4O7 (C19 H18 N4 O7)

Compound Name

1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(3,5-dinitrobenzoyl)piperazine

IUPAC name

1-[(2H-13-benzodioxol-5-yl)methyl]-4-(35-dinitrobenzoyl)piperazine

SMILES

[O-][N+](c1cc(C(N2CCN(Cc(cc3)cc4c3OCO4)CC2)=O)cc([N+]([O-])=O)c1)=O

InChI

InChI=1S/C19H18N4O7/c24-19(14-8-15(22(25)26)10-16(9-14)23(27)28)21-5-3-20(4-6-21)11-13-1-2-17-18(7-13)30-12-29-17/h1-2,7-10H,3-6,11-12H2

InChI Key

ZWDAAUDAUHQEJE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02861710

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.37

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.188

Distribution Coefficient, logD

1.997

Water Solubility, LogSw

-2.67

Polar Surface Area

104.306

Acid Dissociation Constant (pKa)

28.54

Base Dissociation Constant (pKb)

7.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

8013-3817 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 8013-3817 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3817?
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What is the minimum amount of 8013-3817 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3817
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3817
  • 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 8013-3817 available by request