5436-1052 Screening compound: 4-butyl-11-methyl-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-2-one

5436-1052 Screening compound: 4-butyl-11-methyl-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-2-one
5436-1052 Screening compound: 4-butyl-11-methyl-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5436-1052
4-butyl-11-methyl-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-2-one

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

5436-1052

Molecular Formula

C20H22O3 (C20 H22 O3)

Compound Name

4-butyl-11-methyl-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-2-one

IUPAC name

7-butyl-2-methyl-417-dioxatetracyclo[8.7.0.0^{38}.0^{1116}]heptadeca-1(10)26811(16)-pentaen-5-one

SMILES

CCCCC(c(cc(c(CCCC1)c1o1)c1c1C)c1O1)=CC1=O

InChI

InChI=1S/C20H22O3/c1-3-4-7-13-10-18(21)23-19-12(2)20-16(11-15(13)19)14-8-5-6-9-17(14)22-20/h10-11H,3-9H2,1-2H3

InChI Key

GRTPGUBCZJEIKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03661465

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

310.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.292

Distribution Coefficient, logD

5.292

Water Solubility, LogSw

-5.36

Polar Surface Area

28.678

Acid Dissociation Constant (pKa)

25.48

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.00

5436-1052 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5436-1052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5436-1052?
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What is the minimum amount of 5436-1052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5436-1052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5436-1052
  • 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 5436-1052 available by request