3681-1207 Screening compound: 2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methylbenzoate

3681-1207 Screening compound: 2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methylbenzoate
3681-1207 Screening compound: 2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-1207
2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methylbenzoate

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

3681-1207

Molecular Formula

C19H14N2O5 (C19 H14 N2 O5)

Compound Name

2-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methylbenzoate

IUPAC name

2-[(246-trioxo-13-diazinan-5-ylidene)methyl]phenyl 4-methylbenzoate

SMILES

Cc(cc1)ccc1C(Oc1c(C=C(C(NC(N2)=O)=O)C2=O)cccc1)=O

InChI

InChI=1S/C19H14N2O5/c1-11-6-8-12(9-7-11)18(24)26-15-5-3-2-4-13(15)10-14-16(22)20-19(25)21-17(14)23/h2-10H,1H3,(H2,20,21,22,23,25)

InChI Key

IHSHIBYGISSTKF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02643737

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.33

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.315

Distribution Coefficient, logD

2.109

Water Solubility, LogSw

-2.98

Polar Surface Area

83.108

Acid Dissociation Constant (pKa)

7.62

Base Dissociation Constant (pKb)

-7.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.30

References: we are preparing a list of scientific research reports with 3681-1207 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-1207?
Check Price and Availability of 3681-1207, 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 3681-1207 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-1207
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-1207
  • 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 3681-1207 available by request