2226-0405 Screening compound: 2-[2-imino-3-(prop-2-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-1-yl]acetic acid

2226-0405 Screening compound: 2-[2-imino-3-(prop-2-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-1-yl]acetic acid
2226-0405 Screening compound: 2-[2-imino-3-(prop-2-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-1-yl]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2226-0405
2-[2-imino-3-(prop-2-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-1-yl]acetic 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

2226-0405

Molecular Formula

C12H13N3O2 (C12 H13 N3 O2)

Compound Name

2-[2-imino-3-(prop-2-en-1-yl)-2,3-dihydro-1H-1,3-benzodiazol-1-yl]acetic acid

IUPAC name

2-[2-imino-3-(prop-2-en-1-yl)-23-dihydro-1H-13-benzodiazol-1-yl]acetic acid

SMILES

C=CCN(c(cccc1)c1N1CC(O)=O)C1=N

InChI

InChI=1S/C12H13N3O2/c1-2-7-14-9-5-3-4-6-10(9)15(12(14)13)8-11(16)17/h2-6,13H,1,7-8H2,(H,16,17)

InChI Key

JCKSQEDEFWVBRF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01816011

Chemical and Physical Properties

Saltdata

HBr

Molecular Weight

231.25

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.581

Distribution Coefficient, logD

-2.742

Water Solubility, LogSw

-1.72

Polar Surface Area

50.488

Acid Dissociation Constant (pKa)

4.08

Base Dissociation Constant (pKb)

6.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

2226-0405 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

STING Agonist Library (5895 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 2226-0405 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2226-0405?
Check Price and Availability of 2226-0405, 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 2226-0405 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2226-0405
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2226-0405
  • 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 2226-0405 available by request