6172-0022 Screening compound: 6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,3-benzoxazine

6172-0022 Screening compound: 6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,3-benzoxazine
6172-0022 Screening compound: 6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,3-benzoxazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 6172-0022
6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,3-benzoxazine

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

6172-0022

Molecular Formula

C16H16BrNO (C16 H16 BrNO)

Compound Name

6-bromo-3-(4-ethylphenyl)-3,4-dihydro-2H-1,3-benzoxazine

IUPAC name

6-bromo-3-(4-ethylphenyl)-34-dihydro-2H-13-benzoxazine

SMILES

CCc(cc1)ccc1N(C1)COc(cc2)c1cc2Br

InChI

InChI=1S/C16H16BrNO/c1-2-12-3-6-15(7-4-12)18-10-13-9-14(17)5-8-16(13)19-11-18/h3-9H,2,10-11H2,1H3

InChI Key

FJEUYXGHZLZKHC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14711248

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.21

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.408

Distribution Coefficient, logD

5.408

Water Solubility, LogSw

-5.52

Polar Surface Area

12.543

Acid Dissociation Constant (pKa)

26.20

Base Dissociation Constant (pKb)

7.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

6172-0022 in Drug Discovery

Included in Screening Libraries

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

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 6172-0022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6172-0022?
Check Price and Availability of 6172-0022, 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 6172-0022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6172-0022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6172-0022
  • 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 6172-0022 available by request