4605-0217 Screening compound: 3,5,5-trimethyl-3-[(4-nitrophenyl)methyl]-6-phenyloxane-2,4-dione

4605-0217 Screening compound: 3,5,5-trimethyl-3-[(4-nitrophenyl)methyl]-6-phenyloxane-2,4-dione
4605-0217 Screening compound: 3,5,5-trimethyl-3-[(4-nitrophenyl)methyl]-6-phenyloxane-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4605-0217
3,5,5-trimethyl-3-[(4-nitrophenyl)methyl]-6-phenyloxane-2,4-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

4605-0217

Molecular Formula

C21H21NO5 (C21 H21 NO5)

Compound Name

3,5,5-trimethyl-3-[(4-nitrophenyl)methyl]-6-phenyloxane-2,4-dione

IUPAC name

355-trimethyl-3-[(4-nitrophenyl)methyl]-6-phenyloxane-24-dione

SMILES

CC(C)(C(c1ccccc1)OC(C1(C)Cc(cc2)ccc2[N+]([O-])=O)=O)C1=O

InChI

InChI=1S/C21H21NO5/c1-20(2)17(15-7-5-4-6-8-15)27-19(24)21(3,18(20)23)13-14-9-11-16(12-10-14)22(25)26/h4-12,17H,13H2,1-3H3

InChI Key

GMFJDUUARUYJBW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03144251

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.4

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.802

Distribution Coefficient, logD

4.802

Water Solubility, LogSw

-4.65

Polar Surface Area

67.935

Acid Dissociation Constant (pKa)

26.64

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 4605-0217 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4605-0217?
Check Price and Availability of 4605-0217, 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 4605-0217 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4605-0217
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4605-0217
  • 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 4605-0217 available by request