3685-1240 Screening compound: methyl 2-(4-{[(5E)-1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)acetate

3685-1240 Screening compound: methyl 2-(4-{[(5E)-1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)acetate
3685-1240 Screening compound: methyl 2-(4-{[(5E)-1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3685-1240
methyl 2-(4-{[(5E)-1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)acetate

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

3685-1240

Molecular Formula

C21H17BrN2O7 (C21 H17 BrN2 O7)

Compound Name

methyl 2-(4-{[(5E)-1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)acetate

IUPAC name

methyl 2-(4-{[(5E)-1-(3-bromophenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)acetate

SMILES

COC(COc(ccc(/C=C(\C(NC(N1c2cccc(Br)c2)=O)=O)/C1=O)c1)c1OC)=O

InChI

InChI=1S/C21H17BrN2O7/c1-29-17-9-12(6-7-16(17)31-11-18(25)30-2)8-15-19(26)23-21(28)24(20(15)27)14-5-3-4-13(22)10-14/h3-10H,11H2,1-2H3,(H,23,26,28)

InChI Key

HJYHBFGYSZVDOY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624305

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.28

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.158

Distribution Coefficient, logD

1.167

Water Solubility, LogSw

-3.01

Polar Surface Area

89.186

Acid Dissociation Constant (pKa)

6.46

Base Dissociation Constant (pKb)

-6.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

3685-1240 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3685-1240 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3685-1240?
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What is the minimum amount of 3685-1240 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3685-1240
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3685-1240
  • 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 3685-1240 available by request