8014-1642 Screening compound: 2-methyl-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one

8014-1642 Screening compound: 2-methyl-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one
8014-1642 Screening compound: 2-methyl-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-1642
2-methyl-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one

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

8014-1642

Molecular Formula

C17H17NO2 (C17 H17 NO2)

Compound Name

2-methyl-4-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-3-one

IUPAC name

2-methyl-4-(4-methylphenyl)-2345-tetrahydro-14-benzoxazepin-3-one

SMILES

CC(C(N(C1)c2ccc(C)cc2)=O)Oc2c1cccc2

InChI

InChI=1S/C17H17NO2/c1-12-7-9-15(10-8-12)18-11-14-5-3-4-6-16(14)20-13(2)17(18)19/h3-10,13H,11H2,1-2H3/t13-/m0/s1

InChI Key

JYXLVOINZLYLLZ-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD03767852

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

267.33

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.786

Distribution Coefficient, logD

3.786

Water Solubility, LogSw

-3.91

Polar Surface Area

24.135

Acid Dissociation Constant (pKa)

20.49

Base Dissociation Constant (pKb)

-2.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.53

8014-1642 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiparasite Library (23996 compounds)

CNS targets activity set (6557 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8014-1642 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-1642?
Check Price and Availability of 8014-1642, 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 8014-1642 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-1642
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-1642
  • 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 8014-1642 available by request