4466-0259 Screening compound: 3-(benzylamino)-2-bromo-5,5-dimethylcyclohex-2-en-1-one

4466-0259 Screening compound: 3-(benzylamino)-2-bromo-5,5-dimethylcyclohex-2-en-1-one
4466-0259 Screening compound: 3-(benzylamino)-2-bromo-5,5-dimethylcyclohex-2-en-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4466-0259
3-(benzylamino)-2-bromo-5,5-dimethylcyclohex-2-en-1-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

4466-0259

Molecular Formula

C15H18BrNO (C15 H18 BrNO)

Compound Name

3-(benzylamino)-2-bromo-5,5-dimethylcyclohex-2-en-1-one

IUPAC name

3-(benzylamino)-2-bromo-55-dimethylcyclohex-2-en-1-one

SMILES

CC(C)(CC1=O)CC(NCc2ccccc2)=C1Br

InChI

InChI=1S/C15H18BrNO/c1-15(2)8-12(14(16)13(18)9-15)17-10-11-6-4-3-5-7-11/h3-7,17H,8-10H2,1-2H3

InChI Key

PSHKRBZGVFBXOQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02766914

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

308.22

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

3.233

Distribution Coefficient, logD

3.221

Water Solubility, LogSw

-3.30

Polar Surface Area

23.722

Acid Dissociation Constant (pKa)

8.94

Base Dissociation Constant (pKb)

4.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

4466-0259 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 4466-0259 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4466-0259?
Check Price and Availability of 4466-0259, 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 4466-0259 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4466-0259
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4466-0259
  • 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 4466-0259 available by request