8012-7061 Screening compound: 4-(4,4-diethyl-2,4-dihydro-1H-3,1-benzoxazin-2-yl)-2-ethoxyphenol

8012-7061 Screening compound: 4-(4,4-diethyl-2,4-dihydro-1H-3,1-benzoxazin-2-yl)-2-ethoxyphenol
8012-7061 Screening compound: 4-(4,4-diethyl-2,4-dihydro-1H-3,1-benzoxazin-2-yl)-2-ethoxyphenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-7061
4-(4,4-diethyl-2,4-dihydro-1H-3,1-benzoxazin-2-yl)-2-ethoxyphenol

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

8012-7061

Molecular Formula

C20H25NO3 (C20 H25 NO3)

Compound Name

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

IUPAC name

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

SMILES

CCC1(CC)OC(c(cc2)cc(OCC)c2O)Nc2c1cccc2

InChI

InChI=1S/C20H25NO3/c1-4-20(5-2)15-9-7-8-10-16(15)21-19(24-20)14-11-12-17(22)18(13-14)23-6-3/h7-13,19,21-22H,4-6H2,1-3H3/t19-/m0/s1

InChI Key

PEZZIPUWNQQLKD-IBGZPJMESA-N

MDL Number (MFCD)

MFCD03034831

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.42

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.528

Distribution Coefficient, logD

4.526

Water Solubility, LogSw

-3.97

Polar Surface Area

44.048

Acid Dissociation Constant (pKa)

9.64

Base Dissociation Constant (pKb)

4.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

8012-7061 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8012-7061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-7061?
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What is the minimum amount of 8012-7061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-7061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-7061
  • 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 8012-7061 available by request