8013-0555 Screening compound: 4,4-dimethyl-1-(4-nitrophenyl)-2-oxaspiro[5.5]undecane-3,5-dione

8013-0555 Screening compound: 4,4-dimethyl-1-(4-nitrophenyl)-2-oxaspiro[5.5]undecane-3,5-dione
8013-0555 Screening compound: 4,4-dimethyl-1-(4-nitrophenyl)-2-oxaspiro[5.5]undecane-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0555
4,4-dimethyl-1-(4-nitrophenyl)-2-oxaspiro[5.5]undecane-3,5-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

8013-0555

Molecular Formula

C18H21NO5 (C18 H21 NO5)

Compound Name

4,4-dimethyl-1-(4-nitrophenyl)-2-oxaspiro[5.5]undecane-3,5-dione

IUPAC name

44-dimethyl-1-(4-nitrophenyl)-2-oxaspiro[5.5]undecane-35-dione

SMILES

CC(C)(C(C1(CCCCC1)C(c(cc1)ccc1[N+]([O-])=O)O1)=O)C1=O

InChI

InChI=1S/C18H21NO5/c1-17(2)15(20)18(10-4-3-5-11-18)14(24-16(17)21)12-6-8-13(9-7-12)19(22)23/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m1/s1

InChI Key

QFIKZFLDORQCPL-CQSZACIVSA-N

MDL Number (MFCD)

MFCD03408598

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

331.37

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.742

Distribution Coefficient, logD

3.742

Water Solubility, LogSw

-3.87

Polar Surface Area

68.127

Acid Dissociation Constant (pKa)

26.69

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

References: we are preparing a list of scientific research reports with 8013-0555 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0555?
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What is the minimum amount of 8013-0555 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0555
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0555
  • 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 8013-0555 available by request