6718-0075 Screening compound: 3-(6-tert-butyl-3,4-dihydro-2H-1,3-benzoxazin-3-yl)benzoic acid

6718-0075 Screening compound: 3-(6-tert-butyl-3,4-dihydro-2H-1,3-benzoxazin-3-yl)benzoic acid
6718-0075 Screening compound: 3-(6-tert-butyl-3,4-dihydro-2H-1,3-benzoxazin-3-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6718-0075
3-(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

6718-0075

Molecular Formula

C19H21NO3 (C19 H21 NO3)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C)c(cc1)cc(C2)c1OCN2c1cccc(C(O)=O)c1

InChI

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

InChI Key

GTQSUFLMAIBJIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04156809

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

5.179

Distribution Coefficient, logD

2.498

Water Solubility, LogSw

-4.91

Polar Surface Area

40.951

Acid Dissociation Constant (pKa)

4.72

Base Dissociation Constant (pKb)

1.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

6718-0075 in Drug Discovery

Included in Screening Libraries

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

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 6718-0075 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6718-0075?
Check Price and Availability of 6718-0075, 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 6718-0075 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6718-0075
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6718-0075
  • 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 6718-0075 available by request