2047-9651 Screening compound: 2-bromo-4-{[(4Z)-2-(4-chloro-3-nitrophenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}-6-methoxyphenyl acetate

2047-9651 Screening compound: 2-bromo-4-{[(4Z)-2-(4-chloro-3-nitrophenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}-6-methoxyphenyl acetate
2047-9651 Screening compound: 2-bromo-4-{[(4Z)-2-(4-chloro-3-nitrophenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}-6-methoxyphenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2047-9651
2-bromo-4-{[(4Z)-2-(4-chloro-3-nitrophenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}-6-methoxyphenyl 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

2047-9651

Molecular Formula

C19H12BrClN2O7 (C19 H12 BrClN2 O7)

Compound Name

2-bromo-4-{[(4Z)-2-(4-chloro-3-nitrophenyl)-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}-6-methoxyphenyl acetate

IUPAC name

2-bromo-4-{[(4Z)-2-(4-chloro-3-nitrophenyl)-5-oxo-45-dihydro-13-oxazol-4-ylidene]methyl}-6-methoxyphenyl acetate

SMILES

CC(Oc(c(OC)cc(/C=C1\N=C(c(cc2)cc([N+]([O-])=O)c2Cl)OC1=O)c1)c1Br)=O

InChI

InChI=1S/C19H12BrClN2O7/c1-9(24)29-17-12(20)5-10(7-16(17)28-2)6-14-19(25)30-18(22-14)11-3-4-13(21)15(8-11)23(26)27/h3-8H,1-2H3

InChI Key

OTKBQDVPHDISOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01169512

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.67

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.633

Distribution Coefficient, logD

3.633

Water Solubility, LogSw

-4.40

Polar Surface Area

92.011

Acid Dissociation Constant (pKa)

22.43

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

References: we are preparing a list of scientific research reports with 2047-9651 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2047-9651?
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What is the minimum amount of 2047-9651 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2047-9651
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2047-9651
  • 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 2047-9651 available by request