5491-0396 Screening compound: 1-[3-(3-chlorophenoxy)-2-hydroxypropyl]-2,3-dimethyl-1H-1,3-benzodiazol-3-ium

5491-0396 Screening compound: 1-[3-(3-chlorophenoxy)-2-hydroxypropyl]-2,3-dimethyl-1H-1,3-benzodiazol-3-ium
5491-0396 Screening compound: 1-[3-(3-chlorophenoxy)-2-hydroxypropyl]-2,3-dimethyl-1H-1,3-benzodiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 5491-0396
1-[3-(3-chlorophenoxy)-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

5491-0396

Molecular Formula

C18H20ClN2O2 (C18 H20 ClN2 O2)

Compound Name

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

IUPAC name

1-[3-(3-chlorophenoxy)-2-hydroxypropyl]-23-dimethyl-1H-13-benzodiazol-3-ium

SMILES

Cc1[n+](C)c(cccc2)c2n1CC(COc1cccc(Cl)c1)O

InChI

InChI=1S/C18H20ClN2O2/c1-13-20(2)17-8-3-4-9-18(17)21(13)11-15(22)12-23-16-7-5-6-14(19)10-16/h3-10,15,22H,11-12H2,1-2H3/q+1/t15-/m0/s1

InChI Key

CEOWUCQYUSMIJO-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD02578781

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

331.82

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.931

Distribution Coefficient, logD

3.931

Water Solubility, LogSw

-3.93

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

27.80

References: we are preparing a list of scientific research reports with 5491-0396 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5491-0396?
Check Price and Availability of 5491-0396, 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 5491-0396 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5491-0396
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5491-0396
  • 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 5491-0396 available by request