8013-3046 Screening compound: 3-oxo-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl acetate

8013-3046 Screening compound: 3-oxo-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl acetate
8013-3046 Screening compound: 3-oxo-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3046
3-oxo-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl 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

8013-3046

Molecular Formula

C11H8F3NO4 (C11 H8 F3 NO4)

Compound Name

3-oxo-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl acetate

IUPAC name

3-oxo-2-(trifluoromethyl)-34-dihydro-2H-14-benzoxazin-2-yl acetate

SMILES

CC(OC1(C(F)(F)F)Oc(cccc2)c2NC1=O)=O

InChI

InChI=1S/C11H8F3NO4/c1-6(16)18-10(11(12,13)14)9(17)15-7-4-2-3-5-8(7)19-10/h2-5H,1H3,(H,15,17)/t10-/m1/s1

InChI Key

HMXHWXUBXOQENS-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD03765910

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

275.18

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

1.868

Distribution Coefficient, logD

1.868

Water Solubility, LogSw

-2.34

Polar Surface Area

53.047

Acid Dissociation Constant (pKa)

11.99

Base Dissociation Constant (pKb)

-3.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

8013-3046 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-3046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3046?
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What is the minimum amount of 8013-3046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3046
  • 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 8013-3046 available by request