0086-0013 Screening compound: 1,3-dimethyl-2-[(1E)-prop-1-en-1-yl]-1H-1,3-benzodiazol-3-ium

0086-0013 Screening compound: 1,3-dimethyl-2-[(1E)-prop-1-en-1-yl]-1H-1,3-benzodiazol-3-ium
0086-0013 Screening compound: 1,3-dimethyl-2-[(1E)-prop-1-en-1-yl]-1H-1,3-benzodiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 0086-0013
1,3-dimethyl-2-[(1E)-prop-1-en-1-yl]-1H-1,3-benzodiazol-3-ium

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

0086-0013

Molecular Formula

C12H15N2 (C12 H15 N2)

Compound Name

1,3-dimethyl-2-[(1E)-prop-1-en-1-yl]-1H-1,3-benzodiazol-3-ium

IUPAC name

13-dimethyl-2-[(1E)-prop-1-en-1-yl]-1H-13-benzodiazol-3-ium

SMILES

C/C=C/c1[n+](C)c(cccc2)c2n1C

InChI

InChI=1S/C12H15N2/c1-4-7-12-13(2)10-8-5-6-9-11(10)14(12)3/h4-9H,1-3H3/q+1

InChI Key

JOKHYKWKXXSNSX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00804685

Chemical and Physical Properties

Saltdata

Cl-

Molecular Weight

187.26

Hydrogen Bond Acceptors Count

0.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

2.669

Distribution Coefficient, logD

2.669

Water Solubility, LogSw

-2.68

Polar Surface Area

4.755

Acid Dissociation Constant (pKa)

28.61

Base Dissociation Constant (pKb)

-1.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

0086-0013 in Drug Discovery

Included in Screening Libraries

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Targets:
  • Kinases
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 0086-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0086-0013?
Check Price and Availability of 0086-0013, 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 0086-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0086-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0086-0013
  • 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 0086-0013 available by request