8020-8714 Screening compound: 4-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxyphenyl)-1-butanone

8020-8714 Screening compound: 4-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxyphenyl)-1-butanone
8020-8714 Screening compound: 4-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxyphenyl)-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-8714
4-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxyphenyl)-1-butanone

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

8020-8714

Molecular Formula

C18H18O5 (C18 H18 O5)

Compound Name

4-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxyphenyl)-1-butanone

IUPAC name

4-(2H-13-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxyphenyl)butan-1-one

SMILES

COc(cc1)ccc1C(CC(Cc(cc1)cc2c1OCO2)O)=O

InChI

InChI=1S/C18H18O5/c1-21-15-5-3-13(4-6-15)16(20)10-14(19)8-12-2-7-17-18(9-12)23-11-22-17/h2-7,9,14,19H,8,10-11H2,1H3/t14-/m1/s1

InChI Key

OJYHHDDPFZXRNZ-CQSZACIVSA-N

MDL Number (MFCD)

MFCD30711882

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

314.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.004

Distribution Coefficient, logD

3.004

Water Solubility, LogSw

-3.10

Polar Surface Area

54.493

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.78

8020-8714 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with 8020-8714 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-8714?
Check Price and Availability of 8020-8714, 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 8020-8714 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-8714
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-8714
  • 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 8020-8714 available by request