8016-6987 Screening compound: 3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid

8016-6987 Screening compound: 3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid
8016-6987 Screening compound: 3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-6987
3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-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

8016-6987

Molecular Formula

C16H11ClF3NO4 (C16 H11 ClF3 NO4)

Compound Name

3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid

IUPAC name

3-[2-chloro-5-(trifluoromethyl)phenyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{15}]dec-8-ene-6-carboxylic acid

SMILES

OC(C(C1C(N(C2)c(cc(C(F)(F)F)cc3)c3Cl)=O)C3OC12C=C3)=O

InChI

InChI=1S/C16H11ClF3NO4/c17-8-2-1-7(16(18,19)20)5-9(8)21-6-15-4-3-10(25-15)11(14(23)24)12(15)13(21)22/h1-5,10-12H,6H2,(H,23,24)

InChI Key

LTNZXUDWGSHFCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09029042

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.72

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.626

Distribution Coefficient, logD

0.405

Water Solubility, LogSw

-3.32

Polar Surface Area

52.209

Acid Dissociation Constant (pKa)

5.18

Base Dissociation Constant (pKb)

-6.46

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

37.50

8016-6987 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-6987 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-6987?
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What is the minimum amount of 8016-6987 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-6987
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-6987
  • 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 8016-6987 available by request