3681-1216 Screening compound: 2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methoxybenzoate

3681-1216 Screening compound: 2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methoxybenzoate
3681-1216 Screening compound: 2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-1216
2-ethoxy-6-iodo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methoxybenzoate

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

3681-1216

Molecular Formula

C21H17IN2O7 (C21 H17 IN2 O7)

Compound Name

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

IUPAC name

2-ethoxy-6-iodo-4-[(246-trioxo-13-diazinan-5-ylidene)methyl]phenyl 4-methoxybenzoate

SMILES

CCOc1cc(C=C(C(NC(N2)=O)=O)C2=O)cc(I)c1OC(c(cc1)ccc1OC)=O

InChI

InChI=1S/C21H17IN2O7/c1-3-30-16-10-11(8-14-18(25)23-21(28)24-19(14)26)9-15(22)17(16)31-20(27)12-4-6-13(29-2)7-5-12/h4-10H,3H2,1-2H3,(H2,23,24,25,26,28)

InChI Key

KAKNNLWIVRDYOI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02643741

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

536.28

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.114

Distribution Coefficient, logD

2.767

Water Solubility, LogSw

-3.52

Polar Surface Area

97.948

Acid Dissociation Constant (pKa)

7.31

Base Dissociation Constant (pKb)

-6.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

References: we are preparing a list of scientific research reports with 3681-1216 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-1216?
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What is the minimum amount of 3681-1216 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-1216
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-1216
  • 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 3681-1216 available by request