8016-0819 Screening compound: 7,11-dicyano-10-hydroxy-3-methyl-3,9-diazaspiro[5.5]undeca-7,10-dien-3-ium-8-olate

8016-0819 Screening compound: 7,11-dicyano-10-hydroxy-3-methyl-3,9-diazaspiro[5.5]undeca-7,10-dien-3-ium-8-olate
8016-0819 Screening compound: 7,11-dicyano-10-hydroxy-3-methyl-3,9-diazaspiro[5.5]undeca-7,10-dien-3-ium-8-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-0819
7,11-dicyano-10-hydroxy-3-methyl-3,9-diazaspiro[5.5]undeca-7,10-dien-3-ium-8-olate

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

8016-0819

Molecular Formula

C12H14N4O2 (C12 H14 N4 O2)

Compound Name

7,11-dicyano-10-hydroxy-3-methyl-3,9-diazaspiro[5.5]undeca-7,10-dien-3-ium-8-olate

IUPAC name

711-dicyano-10-hydroxy-3-methyl-39-diazaspiro[5.5]undeca-710-dien-3-ium-8-olate

SMILES

C[NH+](CC1)CCC1(C(C#N)=C(N1)[O-])C(C#N)=C1O

InChI

InChI=1S/C12H14N4O2/c1-16-4-2-12(3-5-16)8(6-13)10(17)15-11(18)9(12)7-14/h15,17-18H,2-5H2,1H3

InChI Key

OJWBVPRUGKJHLI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08141953

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

246.27

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

-0.895

Distribution Coefficient, logD

-1.490

Water Solubility, LogSw

-0.46

Polar Surface Area

81.174

Acid Dissociation Constant (pKa)

6.93

Base Dissociation Constant (pKb)

-0.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

8016-0819 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-0819 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0819?
Check Price and Availability of 8016-0819, 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 8016-0819 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0819
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0819
  • 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 8016-0819 available by request