3122-0035 Screening compound: 2-[(Z)-1-(1,3-benzodioxol-5-yl)methylidene]-6-methoxybenzo[de]chromen-3-one

3122-0035 Screening compound: 2-[(Z)-1-(1,3-benzodioxol-5-yl)methylidene]-6-methoxybenzo[de]chromen-3-one
3122-0035 Screening compound: 2-[(Z)-1-(1,3-benzodioxol-5-yl)methylidene]-6-methoxybenzo[de]chromen-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3122-0035
2-[(Z)-1-(1,3-benzodioxol-5-yl)methylidene]-6-methoxybenzo[de]chromen-3-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

3122-0035

Molecular Formula

C21H14O5 (C21 H14 O5)

Compound Name

2-[(Z)-1-(1,3-benzodioxol-5-yl)methylidene]-6-methoxybenzo[de]chromen-3-one

IUPAC name

(3Z)-3-[(2H-13-benzodioxol-5-yl)methylidene]-8-methoxy-2-oxatricyclo[7.3.1.0^{513}]trideca-1(12)579(13)10-pentaen-4-one

SMILES

COc(c1cccc(O/C2=C\c(cc3)cc4c3OCO4)c11)ccc1C2=O

InChI

InChI=1S/C21H14O5/c1-23-15-8-6-14-20-13(15)3-2-4-17(20)26-19(21(14)22)10-12-5-7-16-18(9-12)25-11-24-16/h2-10H,11H2,1H3

InChI Key

KJAQJIYADOSPQJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02045602

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.816

Distribution Coefficient, logD

4.816

Water Solubility, LogSw

-5.18

Polar Surface Area

45.471

Acid Dissociation Constant (pKa)

32.15

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

3122-0035 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 3122-0035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3122-0035?
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What is the minimum amount of 3122-0035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3122-0035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3122-0035
  • 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 3122-0035 available by request