4758-2316 Screening compound: 2-(3-{[(5E)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid

4758-2316 Screening compound: 2-(3-{[(5E)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid
4758-2316 Screening compound: 2-(3-{[(5E)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4758-2316
2-(3-{[(5E)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid

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

4758-2316

Molecular Formula

C22H15N3O7 (C22 H15 N3 O7)

Compound Name

2-(3-{[(5E)-1-(2H-1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid

IUPAC name

2-(3-{[(5E)-1-(2H-13-benzodioxol-5-yl)-246-trioxo-13-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid

SMILES

OC(Cn1c(cccc2)c2c(/C=C(\C(NC(N2c(cc3)cc4c3OCO4)=O)=O)/C2=O)c1)=O

InChI

InChI=1S/C22H15N3O7/c26-19(27)10-24-9-12(14-3-1-2-4-16(14)24)7-15-20(28)23-22(30)25(21(15)29)13-5-6-17-18(8-13)32-11-31-17/h1-9H,10-11H2,(H,26,27)(H,23,28,30)

InChI Key

KSNIQYHXSOJHPS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03250529

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.38

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.759

Distribution Coefficient, logD

-3.222

Water Solubility, LogSw

-2.24

Polar Surface Area

100.894

Acid Dissociation Constant (pKa)

3.42

Base Dissociation Constant (pKb)

-3.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

References: we are preparing a list of scientific research reports with 4758-2316 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4758-2316?
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What is the minimum amount of 4758-2316 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4758-2316
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4758-2316
  • 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 4758-2316 available by request