4850-0438 Screening compound: 2-[(cyclohexylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione

4850-0438 Screening compound: 2-[(cyclohexylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione
4850-0438 Screening compound: 2-[(cyclohexylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4850-0438
2-[(cyclohexylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione

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

4850-0438

Molecular Formula

C15H23NO2 (C15 H23 NO2)

Compound Name

2-[(cyclohexylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione

IUPAC name

2-[(cyclohexylamino)methylidene]-55-dimethylcyclohexane-13-dione

SMILES

CC(C)(CC(C1=CNC2CCCCC2)=O)CC1=O

InChI

InChI=1S/C15H23NO2/c1-15(2)8-13(17)12(14(18)9-15)10-16-11-6-4-3-5-7-11/h10-11,16H,3-9H2,1-2H3

InChI Key

PSASDIVMMYZERL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00440082

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

249.35

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.664

Distribution Coefficient, logD

2.661

Water Solubility, LogSw

-2.55

Polar Surface Area

39.303

Acid Dissociation Constant (pKa)

12.01

Base Dissociation Constant (pKb)

6.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

73.30

4850-0438 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4850-0438 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4850-0438?
Check Price and Availability of 4850-0438, 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 4850-0438 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4850-0438
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4850-0438
  • 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 4850-0438 available by request