5491-0323 Screening compound: 1-[3-(3-ethyl-5-methylphenoxy)-2-hydroxypropyl]-2,3-dimethyl-1H-1,3-benzodiazol-3-ium

5491-0323 Screening compound: 1-[3-(3-ethyl-5-methylphenoxy)-2-hydroxypropyl]-2,3-dimethyl-1H-1,3-benzodiazol-3-ium
5491-0323 Screening compound: 1-[3-(3-ethyl-5-methylphenoxy)-2-hydroxypropyl]-2,3-dimethyl-1H-1,3-benzodiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 5491-0323
1-[3-(3-ethyl-5-methylphenoxy)-2-hydroxypropyl]-2,3-dimethyl-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

5491-0323

Molecular Formula

C21H27N2O2 (C21 H27 N2 O2)

Compound Name

1-[3-(3-ethyl-5-methylphenoxy)-2-hydroxypropyl]-2,3-dimethyl-1H-1,3-benzodiazol-3-ium

IUPAC name

1-[3-(3-ethyl-5-methylphenoxy)-2-hydroxypropyl]-23-dimethyl-1H-13-benzodiazol-3-ium

SMILES

CCc1cc(C)cc(OCC(Cn2c(cccc3)c3[n+](C)c2C)O)c1

InChI

InChI=1S/C21H27N2O2/c1-5-17-10-15(2)11-19(12-17)25-14-18(24)13-23-16(3)22(4)20-8-6-7-9-21(20)23/h6-12,18,24H,5,13-14H2,1-4H3/q+1/t18-/m0/s1

InChI Key

PXVBEKPTBLXRMM-SFHVURJKSA-N

MDL Number (MFCD)

MFCD02578741

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

339.46

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.667

Distribution Coefficient, logD

4.667

Water Solubility, LogSw

-4.37

Polar Surface Area

28.771

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

-2.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

References: we are preparing a list of scientific research reports with 5491-0323 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5491-0323?
Check Price and Availability of 5491-0323, 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 5491-0323 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5491-0323
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5491-0323
  • 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 5491-0323 available by request