8013-0579 Screening compound: 1H-[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium, 3-carboxy-2,6-dimethyl-7-nitro-, inner salt

8013-0579 Screening compound: 1H-[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium, 3-carboxy-2,6-dimethyl-7-nitro-, inner salt
8013-0579 Screening compound: 1H-[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium, 3-carboxy-2,6-dimethyl-7-nitro-, inner salt alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0579
1H-[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium, 3-carboxy-2,6-dimethyl-7-nitro-, inner salt

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

8013-0579

Molecular Formula

C7H7N5O4 (C7 H7 N5 O4)

Compound Name

1H-[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium, 3-carboxy-2,6-dimethyl-7-nitro-, inner salt

IUPAC name

3-carboxy-26-dimethyl-7-nitro-1H-4lambda5-[123]triazolo[21-a][123]triazol-4-ylium-1-ide

SMILES

Cc([n-]n12)c(C(O)=O)[n+]1nc(C)c2[N+]([O-])=O

InChI

InChI=1S/C7H7N5O4/c1-3-5(7(13)14)10-9-4(2)6(12(15)16)11(10)8-3/h1-2H3,(H-,8,9,13,14)

InChI Key

CPJVXJNTTITMFT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408619

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

225.16

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.428

Distribution Coefficient, logD

-3.744

Water Solubility, LogSw

-0.60

Polar Surface Area

85.893

Acid Dissociation Constant (pKa)

4.32

Base Dissociation Constant (pKb)

-0.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.57

References: we are preparing a list of scientific research reports with 8013-0579 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0579?
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What is the minimum amount of 8013-0579 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0579
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0579
  • 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 8013-0579 available by request