3970-1223 Screening compound: methyl 4-{[(5E)-1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}benzoate

3970-1223 Screening compound: methyl 4-{[(5E)-1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}benzoate
3970-1223 Screening compound: methyl 4-{[(5E)-1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3970-1223
methyl 4-{[(5E)-1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}benzoate

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

3970-1223

Molecular Formula

C20H16N2O5 (C20 H16 N2 O5)

Compound Name

methyl 4-{[(5E)-1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}benzoate

IUPAC name

methyl 4-{[(5E)-1-(3-methylphenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}benzoate

SMILES

Cc1cccc(N(C(/C(/C(N2)=O)=C/c(cc3)ccc3C(OC)=O)=O)C2=O)c1

InChI

InChI=1S/C20H16N2O5/c1-12-4-3-5-15(10-12)22-18(24)16(17(23)21-20(22)26)11-13-6-8-14(9-7-13)19(25)27-2/h3-11H,1-2H3,(H,21,23,26)

InChI Key

NHWQOIFNVFDBCA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02193434

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.979

Distribution Coefficient, logD

2.902

Water Solubility, LogSw

-3.32

Polar Surface Area

74.565

Acid Dissociation Constant (pKa)

8.12

Base Dissociation Constant (pKb)

-5.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

References: we are preparing a list of scientific research reports with 3970-1223 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3970-1223?
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What is the minimum amount of 3970-1223 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3970-1223
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3970-1223
  • 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 3970-1223 available by request