4449-1085 Screening compound: 3-[(2-bromo-4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}-6-methoxyphenoxy)methyl]benzoic acid

4449-1085 Screening compound: 3-[(2-bromo-4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}-6-methoxyphenoxy)methyl]benzoic acid
4449-1085 Screening compound: 3-[(2-bromo-4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}-6-methoxyphenoxy)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4449-1085
3-[(2-bromo-4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}-6-methoxyphenoxy)methyl]benzoic 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

4449-1085

Molecular Formula

C19H15BrN2O6 (C19 H15 BrN2 O6)

Compound Name

3-[(2-bromo-4-{[(4E)-2,5-dioxoimidazolidin-4-ylidene]methyl}-6-methoxyphenoxy)methyl]benzoic acid

IUPAC name

3-[(2-bromo-4-{[(4E)-25-dioxoimidazolidin-4-ylidene]methyl}-6-methoxyphenoxy)methyl]benzoic acid

SMILES

COc1cc(/C=C(\C(N2)=O)/NC2=O)cc(Br)c1OCc1cc(C(O)=O)ccc1

InChI

InChI=1S/C19H15BrN2O6/c1-27-15-8-11(7-14-17(23)22-19(26)21-14)6-13(20)16(15)28-9-10-3-2-4-12(5-10)18(24)25/h2-8H,9H2,1H3,(H,24,25)(H2,21,22,23,26)

InChI Key

JSNKWIHGHGUCHB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03142498

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.24

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.040

Distribution Coefficient, logD

0.142

Water Solubility, LogSw

-3.50

Polar Surface Area

92.751

Acid Dissociation Constant (pKa)

4.50

Base Dissociation Constant (pKb)

-5.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

4449-1085 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4449-1085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4449-1085?
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What is the minimum amount of 4449-1085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4449-1085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4449-1085
  • 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 4449-1085 available by request