0647-0095 Screening compound: 7-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

0647-0095 Screening compound: 7-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
0647-0095 Screening compound: 7-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound 0647-0095
7-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

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

0647-0095

Molecular Formula

C9H7NO5 (C9 H7 NO5)

Compound Name

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

IUPAC name

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

SMILES

[O-][N+](c1c(C=O)cc2OCCOc2c1)=O

InChI

InChI=1S/C9H7NO5/c11-5-6-3-8-9(15-2-1-14-8)4-7(6)10(12)13/h3-5H,1-2H2

InChI Key

GXHARUBNCVHGDM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00448620

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

209.16

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.298

Distribution Coefficient, logD

0.298

Water Solubility, LogSw

-1.35

Polar Surface Area

63.301

Acid Dissociation Constant (pKa)

30.69

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

0647-0095 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 0647-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0647-0095?
Check Price and Availability of 0647-0095, 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 0647-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0647-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0647-0095
  • 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 0647-0095 available by request