8006-2516 Screening compound: (5S,6R)-6-(5-nitro-2H-1,2,3,4-tetraazol-2-yl)-3-phenyl-5-(2-thienyl)-2-cyclohexen-1-one

8006-2516 Screening compound: (5S,6R)-6-(5-nitro-2H-1,2,3,4-tetraazol-2-yl)-3-phenyl-5-(2-thienyl)-2-cyclohexen-1-one
8006-2516 Screening compound: (5S,6R)-6-(5-nitro-2H-1,2,3,4-tetraazol-2-yl)-3-phenyl-5-(2-thienyl)-2-cyclohexen-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-2516
(5S,6R)-6-(5-nitro-2H-1,2,3,4-tetraazol-2-yl)-3-phenyl-5-(2-thienyl)-2-cyclohexen-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

8006-2516

Molecular Formula

C17H13N5O3S (C17 H13 N5 O3 S)

Compound Name

(5S,6R)-6-(5-nitro-2H-1,2,3,4-tetraazol-2-yl)-3-phenyl-5-(2-thienyl)-2-cyclohexen-1-one

IUPAC name

(5S6R)-6-(5-nitro-2H-1234-tetrazol-2-yl)-3-phenyl-5-(thiophen-2-yl)cyclohex-2-en-1-one

SMILES

[O-][N+](c1nn([C@@H]([C@@H](CC(c2ccccc2)=C2)c3cccs3)C2=O)nn1)=O

InChI

InChI=1S/C17H13N5O3S/c23-14-10-12(11-5-2-1-3-6-11)9-13(15-7-4-8-26-15)16(14)21-19-17(18-20-21)22(24)25/h1-8,10,13,16H,9H2/t13-,16-/m0/s1

InChI Key

HRIMPJVBIURDQV-BBRMVZONSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.649

Distribution Coefficient, logD

2.649

Water Solubility, LogSw

-3.07

Polar Surface Area

82.938

Acid Dissociation Constant (pKa)

16.51

Base Dissociation Constant (pKb)

-5.91

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

17.65

8006-2516 in Drug Discovery

Included in Screening Libraries

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

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8006-2516 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-2516?
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What is the minimum amount of 8006-2516 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-2516
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-2516
  • 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 8006-2516 available by request