5491-0397 Screening compound: 1-[3-(3-chlorophenoxy)-2-hydroxypropyl]-2-ethyl-3-methyl-1H-1,3-benzodiazol-3-ium

5491-0397 Screening compound: 1-[3-(3-chlorophenoxy)-2-hydroxypropyl]-2-ethyl-3-methyl-1H-1,3-benzodiazol-3-ium
5491-0397 Screening compound: 1-[3-(3-chlorophenoxy)-2-hydroxypropyl]-2-ethyl-3-methyl-1H-1,3-benzodiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 5491-0397
1-[3-(3-chlorophenoxy)-2-hydroxypropyl]-2-ethyl-3-methyl-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

5491-0397

Molecular Formula

C19H22ClN2O2 (C19 H22 ClN2 O2)

Compound Name

1-[3-(3-chlorophenoxy)-2-hydroxypropyl]-2-ethyl-3-methyl-1H-1,3-benzodiazol-3-ium

IUPAC name

1-[3-(3-chlorophenoxy)-2-hydroxypropyl]-2-ethyl-3-methyl-1H-13-benzodiazol-3-ium

SMILES

CCc1[n+](C)c(cccc2)c2n1CC(COc1cccc(Cl)c1)O

InChI

InChI=1S/C19H22ClN2O2/c1-3-19-21(2)17-9-4-5-10-18(17)22(19)12-15(23)13-24-16-8-6-7-14(20)11-16/h4-11,15,23H,3,12-13H2,1-2H3/q+1/t15-/m0/s1

InChI Key

DQRRWYYIMWPXJC-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD05237358

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

345.85

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

4.562

Distribution Coefficient, logD

4.562

Water Solubility, LogSw

-4.31

Polar Surface Area

27.792

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

-2.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

References: we are preparing a list of scientific research reports with 5491-0397 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5491-0397?
Check Price and Availability of 5491-0397, 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 5491-0397 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5491-0397
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5491-0397
  • 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 5491-0397 available by request