5491-0422 Screening compound: 1-{2-hydroxy-3-[2-(methoxycarbonyl)phenoxy]propyl}-3,5,6-trimethyl-1H-1,3-benzodiazol-3-ium

5491-0422 Screening compound: 1-{2-hydroxy-3-[2-(methoxycarbonyl)phenoxy]propyl}-3,5,6-trimethyl-1H-1,3-benzodiazol-3-ium
5491-0422 Screening compound: 1-{2-hydroxy-3-[2-(methoxycarbonyl)phenoxy]propyl}-3,5,6-trimethyl-1H-1,3-benzodiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 5491-0422
1-{2-hydroxy-3-[2-(methoxycarbonyl)phenoxy]propyl}-3,5,6-trimethyl-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

5491-0422

Molecular Formula

C21H25N2O4 (C21 H25 N2 O4)

Compound Name

1-{2-hydroxy-3-[2-(methoxycarbonyl)phenoxy]propyl}-3,5,6-trimethyl-1H-1,3-benzodiazol-3-ium

IUPAC name

1-{2-hydroxy-3-[2-(methoxycarbonyl)phenoxy]propyl}-356-trimethyl-1H-13-benzodiazol-3-ium

SMILES

Cc(c(C)c1)cc2c1[n+](C)cn2CC(COc(cccc1)c1C(OC)=O)O

InChI

InChI=1S/C21H25N2O4/c1-14-9-18-19(10-15(14)2)23(13-22(18)3)11-16(24)12-27-20-8-6-5-7-17(20)21(25)26-4/h5-10,13,16,24H,11-12H2,1-4H3/q+1/t16-/m0/s1

InChI Key

IQHCQTXGXYNJIB-INIZCTEOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

369.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.985

Distribution Coefficient, logD

3.985

Water Solubility, LogSw

-4.24

Polar Surface Area

49.340

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

-2.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with 5491-0422 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5491-0422?
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What is the minimum amount of 5491-0422 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5491-0422
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5491-0422
  • 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 5491-0422 available by request