6718-0076 Screening compound: 4-(6-tert-butyl-3,4-dihydro-2H-1,3-benzoxazin-3-yl)benzoic acid

6718-0076 Screening compound: 4-(6-tert-butyl-3,4-dihydro-2H-1,3-benzoxazin-3-yl)benzoic acid
6718-0076 Screening compound: 4-(6-tert-butyl-3,4-dihydro-2H-1,3-benzoxazin-3-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6718-0076
4-(6-tert-butyl-3,4-dihydro-2H-1,3-benzoxazin-3-yl)benzoic acid

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

6718-0076

Molecular Formula

C19H21NO3 (C19 H21 NO3)

Compound Name

4-(6-tert-butyl-3,4-dihydro-2H-1,3-benzoxazin-3-yl)benzoic acid

IUPAC name

4-(6-tert-butyl-34-dihydro-2H-13-benzoxazin-3-yl)benzoic acid

SMILES

CC(C)(C)c(cc1)cc(C2)c1OCN2c(cc1)ccc1C(O)=O

InChI

InChI=1S/C19H21NO3/c1-19(2,3)15-6-9-17-14(10-15)11-20(12-23-17)16-7-4-13(5-8-16)18(21)22/h4-10H,11-12H2,1-3H3,(H,21,22)

InChI Key

BZGLGFLKKQLRJT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04176252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.38

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.267

Distribution Coefficient, logD

2.872

Water Solubility, LogSw

-5.09

Polar Surface Area

40.951

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

9.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

6718-0076 in Drug Discovery

Included in Screening Libraries

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
  • Epigenetic

References: we are preparing a list of scientific research reports with 6718-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6718-0076?
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What is the minimum amount of 6718-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6718-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6718-0076
  • 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 6718-0076 available by request