8005-9307 Screening compound: 4,5-dimethoxy-3-oxo-1,3-dihydro-1-isobenzofuranyl acetate

8005-9307 Screening compound: 4,5-dimethoxy-3-oxo-1,3-dihydro-1-isobenzofuranyl acetate
8005-9307 Screening compound: 4,5-dimethoxy-3-oxo-1,3-dihydro-1-isobenzofuranyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-9307
4,5-dimethoxy-3-oxo-1,3-dihydro-1-isobenzofuranyl acetate

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

8005-9307

Molecular Formula

C12H12O6 (C12 H12 O6)

Compound Name

4,5-dimethoxy-3-oxo-1,3-dihydro-1-isobenzofuranyl acetate

IUPAC name

45-dimethoxy-3-oxo-13-dihydro-2-benzofuran-1-yl acetate

SMILES

CC(OC(c(c1c2OC)ccc2OC)OC1=O)=O

InChI

InChI=1S/C12H12O6/c1-6(13)17-12-7-4-5-8(15-2)10(16-3)9(7)11(14)18-12/h4-5,12H,1-3H3/t12-/m1/s1

InChI Key

PILKRFCZJPVGPF-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD00822905

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

252.22

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.201

Distribution Coefficient, logD

1.201

Water Solubility, LogSw

-1.76

Polar Surface Area

58.974

Acid Dissociation Constant (pKa)

23.66

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

8005-9307 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8005-9307 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-9307?
Check Price and Availability of 8005-9307, 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 8005-9307 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-9307
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-9307
  • 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 8005-9307 available by request