7591-0050 Screening compound: N,N-diethyl-6-(4-methoxyphenyl)-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazin-2-amine

7591-0050 Screening compound: N,N-diethyl-6-(4-methoxyphenyl)-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazin-2-amine
7591-0050 Screening compound: N,N-diethyl-6-(4-methoxyphenyl)-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazin-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0050
N,N-diethyl-6-(4-methoxyphenyl)-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazin-2-amine

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

7591-0050

Molecular Formula

C16H17F6N3O2 (C16 H17 F6 N3 O2)

Compound Name

N,N-diethyl-6-(4-methoxyphenyl)-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazin-2-amine

IUPAC name

NN-diethyl-6-(4-methoxyphenyl)-44-bis(trifluoromethyl)-4H-135-oxadiazin-2-amine

SMILES

CCN(CC)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(c(cc2)ccc2OC)O1

InChI

InChI=1S/C16H17F6N3O2/c1-4-25(5-2)13-24-14(15(17,18)19,16(20,21)22)23-12(27-13)10-6-8-11(26-3)9-7-10/h6-9H,4-5H2,1-3H3

InChI Key

TZRINQCGOAODQZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00789267

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.32

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.825

Distribution Coefficient, logD

3.824

Water Solubility, LogSw

-4.12

Polar Surface Area

37.180

Acid Dissociation Constant (pKa)

30.32

Base Dissociation Constant (pKb)

4.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

7591-0050 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 7591-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0050?
Check Price and Availability of 7591-0050, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 7591-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0050
  • 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 7591-0050 available by request