8016-7976 Screening compound: 4-amino-3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1,2,5-oxadiazol-2-ium-2-olate

8016-7976 Screening compound: 4-amino-3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1,2,5-oxadiazol-2-ium-2-olate
8016-7976 Screening compound: 4-amino-3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1,2,5-oxadiazol-2-ium-2-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-7976
4-amino-3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1,2,5-oxadiazol-2-ium-2-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

8016-7976

Molecular Formula

C8H10N6O3 (C8 H10 N6 O3)

Compound Name

4-amino-3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-1,2,5-oxadiazol-2-ium-2-olate

IUPAC name

4-amino-3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-125-oxadiazol-2-ium-2-olate

SMILES

Nc1no[n+]([O-])c1C(NCCc1c[nH]cn1)=O

InChI

InChI=1S/C8H10N6O3/c9-7-6(14(16)17-13-7)8(15)11-2-1-5-3-10-4-12-5/h3-4H,1-2H2,(H2,9,13)(H,10,12)(H,11,15)

InChI Key

GJRNIMNAEDELEP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05859275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

238.21

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-1.413

Distribution Coefficient, logD

-1.417

Water Solubility, LogSw

-1.33

Polar Surface Area

107.245

Acid Dissociation Constant (pKa)

13.04

Base Dissociation Constant (pKb)

5.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8016-7976 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-7976 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-7976?
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What is the minimum amount of 8016-7976 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-7976
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-7976
  • 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 8016-7976 available by request