3681-1205 Screening compound: 2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl benzoate

3681-1205 Screening compound: 2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl benzoate
3681-1205 Screening compound: 2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-1205
2,6-dichloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl 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

3681-1205

Molecular Formula

C18H10Cl2N2O5 (C18 H10 Cl2 N2 O5)

Compound Name

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

IUPAC name

26-dichloro-4-[(246-trioxo-13-diazinan-5-ylidene)methyl]phenyl benzoate

SMILES

O=C(c1ccccc1)Oc(c(Cl)cc(C=C(C(NC(N1)=O)=O)C1=O)c1)c1Cl

InChI

InChI=1S/C18H10Cl2N2O5/c19-12-7-9(6-11-15(23)21-18(26)22-16(11)24)8-13(20)14(12)27-17(25)10-4-2-1-3-5-10/h1-8H,(H2,21,22,23,24,26)

InChI Key

REUZOPBXMQMFDN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02608751

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.19

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

3.434

Distribution Coefficient, logD

3.086

Water Solubility, LogSw

-4.01

Polar Surface Area

83.194

Acid Dissociation Constant (pKa)

7.31

Base Dissociation Constant (pKb)

-6.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

3681-1205 in Drug Discovery

Included in Screening Libraries

NOTUM (Wnt signaling) Library (3881 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3681-1205 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-1205?
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What is the minimum amount of 3681-1205 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-1205
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-1205
  • 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 3681-1205 available by request