8012-5578 Screening compound: 4-(4,4-diethyl-2,4-dihydro-1H-3,1-benzoxazin-2-yl)-N,N-diethylaniline

8012-5578 Screening compound: 4-(4,4-diethyl-2,4-dihydro-1H-3,1-benzoxazin-2-yl)-N,N-diethylaniline
8012-5578 Screening compound: 4-(4,4-diethyl-2,4-dihydro-1H-3,1-benzoxazin-2-yl)-N,N-diethylaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5578
4-(4,4-diethyl-2,4-dihydro-1H-3,1-benzoxazin-2-yl)-N,N-diethylaniline

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

8012-5578

Molecular Formula

C22H30N2O (C22 H30 N2 O)

Compound Name

4-(4,4-diethyl-2,4-dihydro-1H-3,1-benzoxazin-2-yl)-N,N-diethylaniline

IUPAC name

4-(44-diethyl-24-dihydro-1H-31-benzoxazin-2-yl)-NN-diethylaniline

SMILES

CCC1(CC)OC(c(cc2)ccc2N(CC)CC)Nc2c1cccc2

InChI

InChI=1S/C22H30N2O/c1-5-22(6-2)19-11-9-10-12-20(19)23-21(25-22)17-13-15-18(16-14-17)24(7-3)8-4/h9-16,21,23H,5-8H2,1-4H3/t21-/m0/s1

InChI Key

NHHNMFAIGVYECQ-NRFANRHFSA-N

MDL Number (MFCD)

MFCD03036514

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.49

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.605

Distribution Coefficient, logD

5.411

Water Solubility, LogSw

-5.66

Polar Surface Area

23.026

Acid Dissociation Constant (pKa)

19.48

Base Dissociation Constant (pKb)

7.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

8012-5578 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8012-5578 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5578?
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What is the minimum amount of 8012-5578 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5578
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5578
  • 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 8012-5578 available by request