D052-0063 Screening compound: 3-[(acetyloxy)methyl]-7-(3-fluorobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

D052-0063 Screening compound: 3-[(acetyloxy)methyl]-7-(3-fluorobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
D052-0063 Screening compound: 3-[(acetyloxy)methyl]-7-(3-fluorobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D052-0063
3-[(acetyloxy)methyl]-7-(3-fluorobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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

D052-0063

Molecular Formula

C17H15FN2O6S (C17 H15 FN2 O6 S)

Compound Name

3-[(acetyloxy)methyl]-7-(3-fluorobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

IUPAC name

3-[(acetyloxy)methyl]-7-(3-fluorobenzamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

CC(OCC(CSC1C2NC(c3cc(F)ccc3)=O)=C(C(O)=O)N1C2=O)=O

InChI

InChI=1S/C17H15FN2O6S/c1-8(21)26-6-10-7-27-16-12(15(23)20(16)13(10)17(24)25)19-14(22)9-3-2-4-11(18)5-9/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25)

InChI Key

XYZUIXSBIOPTBW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811631

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.38

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.927

Distribution Coefficient, logD

-4.700

Water Solubility, LogSw

-2.11

Polar Surface Area

90.949

Acid Dissociation Constant (pKa)

1.77

Base Dissociation Constant (pKb)

-6.96

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

29.40

References: we are preparing a list of scientific research reports with D052-0063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D052-0063?
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What is the minimum amount of D052-0063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D052-0063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D052-0063
  • 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 D052-0063 available by request