S906-0002 Screening compound: 2-ethyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid

S906-0002 Screening compound: 2-ethyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid
S906-0002 Screening compound: 2-ethyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S906-0002
2-ethyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid

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

S906-0002

Molecular Formula

C10H15N3O3 (C10 H15 N3 O3)

Compound Name

2-ethyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid

IUPAC name

2-ethyl-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepine-7-carboxylic acid

SMILES

CCN1N=C(CCC(CC2)C(O)=O)N2C1=O

InChI

InChI=1S/C10H15N3O3/c1-2-13-10(16)12-6-5-7(9(14)15)3-4-8(12)11-13/h7H,2-6H2,1H3,(H,14,15)/t7-/m1/s1

InChI Key

KJEZRYNBXYGUHE-SSDOTTSWSA-N

MDL Number (MFCD)

MFCD31969046

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

225.25

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.051

Distribution Coefficient, logD

-2.376

Water Solubility, LogSw

-0.18

Polar Surface Area

61.920

Acid Dissociation Constant (pKa)

4.97

Base Dissociation Constant (pKb)

3.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

70.00

S906-0002 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S906-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S906-0002?
Check Price and Availability of S906-0002, 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 S906-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S906-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S906-0002
  • 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 S906-0002 available by request