2062-1311 Screening compound: methyl 4-{[(4Z)-2-(2-bromophenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}benzoate

2062-1311 Screening compound: methyl 4-{[(4Z)-2-(2-bromophenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}benzoate
2062-1311 Screening compound: methyl 4-{[(4Z)-2-(2-bromophenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2062-1311
methyl 4-{[(4Z)-2-(2-bromophenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}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

2062-1311

Molecular Formula

C18H12BrNO4 (C18 H12 BrNO4)

Compound Name

methyl 4-{[(4Z)-2-(2-bromophenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}benzoate

IUPAC name

methyl 4-{[(4Z)-2-(2-bromophenyl)-5-oxo-45-dihydro-13-oxazol-4-ylidene]methyl}benzoate

SMILES

COC(c1ccc(/C=C2\N=C(c(cccc3)c3Br)OC2=O)cc1)=O

InChI

InChI=1S/C18H12BrNO4/c1-23-17(21)12-8-6-11(7-9-12)10-15-18(22)24-16(20-15)13-4-2-3-5-14(13)19/h2-10H,1H3

InChI Key

OFZYXUFIJSENOP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01532692

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.2

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.662

Distribution Coefficient, logD

3.662

Water Solubility, LogSw

-4.06

Polar Surface Area

51.549

Acid Dissociation Constant (pKa)

33.85

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

2062-1311 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 2062-1311 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2062-1311?
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What is the minimum amount of 2062-1311 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2062-1311
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2062-1311
  • 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 2062-1311 available by request