8013-4015 Screening compound: 6-methyl-3-oxo-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl 2-(thiophen-2-yl)acetate

8013-4015 Screening compound: 6-methyl-3-oxo-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl 2-(thiophen-2-yl)acetate
8013-4015 Screening compound: 6-methyl-3-oxo-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl 2-(thiophen-2-yl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4015
6-methyl-3-oxo-2-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl 2-(thiophen-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

8013-4015

Molecular Formula

C16H12F3NO4S (C16 H12 F3 NO4 S)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc1)cc(NC2=O)c1OC2(C(F)(F)F)OC(Cc1cccs1)=O

InChI

InChI=1S/C16H12F3NO4S/c1-9-4-5-12-11(7-9)20-14(22)15(23-12,16(17,18)19)24-13(21)8-10-3-2-6-25-10/h2-7H,8H2,1H3,(H,20,22)/t15-/m0/s1

InChI Key

SZZPBEZZMRXZSI-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD03766476

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.112

Distribution Coefficient, logD

3.112

Water Solubility, LogSw

-3.35

Polar Surface Area

53.097

Acid Dissociation Constant (pKa)

12.18

Base Dissociation Constant (pKb)

-3.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

8013-4015 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-4015 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4015?
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What is the minimum amount of 8013-4015 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4015
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4015
  • 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 8013-4015 available by request