8016-9087 Screening compound: 2,3-dihydro-4H-1,4-benzoxazin-4-yl[3-(trifluoromethyl)phenyl]methanone

8016-9087 Screening compound: 2,3-dihydro-4H-1,4-benzoxazin-4-yl[3-(trifluoromethyl)phenyl]methanone
8016-9087 Screening compound: 2,3-dihydro-4H-1,4-benzoxazin-4-yl[3-(trifluoromethyl)phenyl]methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9087
2,3-dihydro-4H-1,4-benzoxazin-4-yl[3-(trifluoromethyl)phenyl]methanone

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

8016-9087

Molecular Formula

C16H12F3NO2 (C16 H12 F3 NO2)

Compound Name

2,3-dihydro-4H-1,4-benzoxazin-4-yl[3-(trifluoromethyl)phenyl]methanone

IUPAC name

4-[3-(trifluoromethyl)benzoyl]-34-dihydro-2H-14-benzoxazine

SMILES

O=C(c1cccc(C(F)(F)F)c1)N1c(cccc2)c2OCC1

InChI

InChI=1S/C16H12F3NO2/c17-16(18,19)12-5-3-4-11(10-12)15(21)20-8-9-22-14-7-2-1-6-13(14)20/h1-7,10H,8-9H2

InChI Key

UKPFQHKWBSDIFK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05860208

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

307.27

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.552

Distribution Coefficient, logD

3.552

Water Solubility, LogSw

-3.71

Polar Surface Area

23.502

Acid Dissociation Constant (pKa)

27.44

Base Dissociation Constant (pKb)

-4.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.75

8016-9087 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

New Agro Library (44492 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-9087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9087?
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What is the minimum amount of 8016-9087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9087
  • 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 8016-9087 available by request