8006-5337 Screening compound: 2-formylphenyl 1,3-benzodioxole-5-carboxylate

8006-5337 Screening compound: 2-formylphenyl 1,3-benzodioxole-5-carboxylate
8006-5337 Screening compound: 2-formylphenyl 1,3-benzodioxole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-5337
2-formylphenyl 1,3-benzodioxole-5-carboxylate

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

8006-5337

Molecular Formula

C15H10O5 (C15 H10 O5)

Compound Name

2-formylphenyl 1,3-benzodioxole-5-carboxylate

IUPAC name

2-formylphenyl 2H-13-benzodioxole-5-carboxylate

SMILES

O=Cc(cccc1)c1OC(c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C15H10O5/c16-8-11-3-1-2-4-12(11)20-15(17)10-5-6-13-14(7-10)19-9-18-13/h1-8H,9H2

InChI Key

YODIIXVKLQHOJK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00424026

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

270.24

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.570

Distribution Coefficient, logD

2.570

Water Solubility, LogSw

-2.94

Polar Surface Area

51.978

Acid Dissociation Constant (pKa)

38.32

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.67

8006-5337 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8006-5337 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-5337?
Check Price and Availability of 8006-5337, 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 8006-5337 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-5337
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-5337
  • 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 8006-5337 available by request