5010-0445 Screening compound: 1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-ethyl-5,6-dimethyl-1H-1,3-benzodiazol-3-ium

5010-0445 Screening compound: 1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-ethyl-5,6-dimethyl-1H-1,3-benzodiazol-3-ium
5010-0445 Screening compound: 1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-ethyl-5,6-dimethyl-1H-1,3-benzodiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 5010-0445
1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-ethyl-5,6-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

5010-0445

Molecular Formula

C22H29N2O2 (C22 H29 N2 O2)

Compound Name

1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-3-ethyl-5,6-dimethyl-1H-1,3-benzodiazol-3-ium

IUPAC name

1-[3-(26-dimethylphenoxy)-2-hydroxypropyl]-3-ethyl-56-dimethyl-1H-13-benzodiazol-3-ium

SMILES

CC[n+]1cn(CC(COc2c(C)cccc2C)O)c2c1cc(C)c(C)c2

InChI

InChI=1S/C22H29N2O2/c1-6-23-14-24(21-11-18(5)17(4)10-20(21)23)12-19(25)13-26-22-15(2)8-7-9-16(22)3/h7-11,14,19,25H,6,12-13H2,1-5H3/q+1/t19-/m0/s1

InChI Key

ZJEPMANFIYQAPU-IBGZPJMESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

I-

Molecular Weight

353.48

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

5.130

Distribution Coefficient, logD

5.130

Water Solubility, LogSw

-5.10

Polar Surface Area

27.422

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

-2.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

5010-0445 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5010-0445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5010-0445?
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What is the minimum amount of 5010-0445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5010-0445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5010-0445
  • 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 5010-0445 available by request