4058-0049 Screening compound: 2-(4-{[(5Z)-1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-ethoxyphenoxy)acetic acid

4058-0049 Screening compound: 2-(4-{[(5Z)-1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-ethoxyphenoxy)acetic acid
4058-0049 Screening compound: 2-(4-{[(5Z)-1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-ethoxyphenoxy)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4058-0049
2-(4-{[(5Z)-1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-ethoxyphenoxy)acetic acid

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

4058-0049

Molecular Formula

C22H19BrN2O7 (C22 H19 BrN2 O7)

Compound Name

2-(4-{[(5Z)-1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-ethoxyphenoxy)acetic acid

IUPAC name

2-(4-{[(5Z)-1-(4-bromo-3-methylphenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}-2-ethoxyphenoxy)acetic acid

SMILES

CCOc(cc(/C=C(/C(NC(N1c(cc2)cc(C)c2Br)=O)=O)\C1=O)cc1)c1OCC(O)=O

InChI

InChI=1S/C22H19BrN2O7/c1-3-31-18-10-13(4-7-17(18)32-11-19(26)27)9-15-20(28)24-22(30)25(21(15)29)14-5-6-16(23)12(2)8-14/h4-10H,3,11H2,1-2H3,(H,26,27)(H,24,28,30)

InChI Key

IGTCGTTXDJJXSD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02623691

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.31

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

2.870

Distribution Coefficient, logD

-1.367

Water Solubility, LogSw

-3.05

Polar Surface Area

96.571

Acid Dissociation Constant (pKa)

3.16

Base Dissociation Constant (pKb)

-6.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with 4058-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4058-0049?
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What is the minimum amount of 4058-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4058-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4058-0049
  • 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 4058-0049 available by request