1658-0117 Screening compound: 6-benzoyl-7-nitro-2,3-dihydro-1,4-benzodioxine

1658-0117 Screening compound: 6-benzoyl-7-nitro-2,3-dihydro-1,4-benzodioxine
1658-0117 Screening compound: 6-benzoyl-7-nitro-2,3-dihydro-1,4-benzodioxine alternative view

Chemical Structure Depiction of ChemDiv screening compound 1658-0117
6-benzoyl-7-nitro-2,3-dihydro-1,4-benzodioxine

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

1658-0117

Molecular Formula

C15H11NO5 (C15 H11 NO5)

Compound Name

6-benzoyl-7-nitro-2,3-dihydro-1,4-benzodioxine

IUPAC name

6-benzoyl-7-nitro-23-dihydro-14-benzodioxine

SMILES

[O-][N+](c(cc1OCCOc1c1)c1C(c1ccccc1)=O)=O

InChI

InChI=1S/C15H11NO5/c17-15(10-4-2-1-3-5-10)11-8-13-14(21-7-6-20-13)9-12(11)16(18)19/h1-5,8-9H,6-7H2

InChI Key

CSEPBFMGIZWTGM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00418679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

285.26

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.904

Distribution Coefficient, logD

1.904

Water Solubility, LogSw

-2.90

Polar Surface Area

62.609

Acid Dissociation Constant (pKa)

30.69

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

1658-0117 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1658-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1658-0117?
Check Price and Availability of 1658-0117, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 1658-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1658-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1658-0117
  • 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 1658-0117 available by request