3681-1214 Screening compound: 2-iodo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methoxybenzoate

3681-1214 Screening compound: 2-iodo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methoxybenzoate
3681-1214 Screening compound: 2-iodo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 4-methoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-1214
2-iodo-6-methoxy-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

3681-1214

Molecular Formula

C20H15IN2O7 (C20 H15 IN2 O7)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1C(Oc(c(OC)cc(C=C(C(NC(N1)=O)=O)C1=O)c1)c1I)=O

InChI

InChI=1S/C20H15IN2O7/c1-28-12-5-3-11(4-6-12)19(26)30-16-14(21)8-10(9-15(16)29-2)7-13-17(24)22-20(27)23-18(13)25/h3-9H,1-2H3,(H2,22,23,24,25,27)

InChI Key

DSOBGUATNRYRCQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02609248

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.25

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.839

Distribution Coefficient, logD

2.492

Water Solubility, LogSw

-3.60

Polar Surface Area

98.368

Acid Dissociation Constant (pKa)

7.31

Base Dissociation Constant (pKb)

-6.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

3681-1214 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 3681-1214 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-1214?
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What is the minimum amount of 3681-1214 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-1214
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-1214
  • 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 3681-1214 available by request