8013-4522 Screening compound: N-[2-(1-adamantyloxy)ethyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]amine

8013-4522 Screening compound: N-[2-(1-adamantyloxy)ethyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]amine
8013-4522 Screening compound: N-[2-(1-adamantyloxy)ethyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4522
N-[2-(1-adamantyloxy)ethyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]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

8013-4522

Molecular Formula

C19H23F3N2O3 (C19 H23 F3 N2 O3)

Compound Name

N-[2-(1-adamantyloxy)ethyl]-N-[2-nitro-4-(trifluoromethyl)phenyl]amine

IUPAC name

N-[2-(adamantan-1-yloxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline

SMILES

[O-][N+](c(cc(C(F)(F)F)cc1)c1NCCOC1(CC(C2)C3)CC3CC2C1)=O

InChI

InChI=1S/C19H23F3N2O3/c20-19(21,22)15-1-2-16(17(8-15)24(25)26)23-3-4-27-18-9-12-5-13(10-18)7-14(6-12)11-18/h1-2,8,12-14,23H,3-7,9-11H2

InChI Key

KAMIOEFCVRYMMP-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.837

Distribution Coefficient, logD

5.837

Water Solubility, LogSw

-6.17

Polar Surface Area

48.958

Acid Dissociation Constant (pKa)

17.44

Base Dissociation Constant (pKb)

-2.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

68.42

References: we are preparing a list of scientific research reports with 8013-4522 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4522?
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What is the minimum amount of 8013-4522 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4522
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4522
  • 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 8013-4522 available by request