D011-5813 Screening compound: 2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-1-(prop-2-yn-1-yl)-1H-1,3-benzodiazole

D011-5813 Screening compound: 2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-1-(prop-2-yn-1-yl)-1H-1,3-benzodiazole
D011-5813 Screening compound: 2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-1-(prop-2-yn-1-yl)-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D011-5813
2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-1-(prop-2-yn-1-yl)-1H-1,3-benzodiazole

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

D011-5813

Molecular Formula

C21H22N2O (C21 H22 N2 O)

Compound Name

2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-1-(prop-2-yn-1-yl)-1H-1,3-benzodiazole

IUPAC name

2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-1-(prop-2-yn-1-yl)-1H-13-benzodiazole

SMILES

CC(C)c(ccc(C)c1)c1OCc1nc(cccc2)c2n1CC#C

InChI

InChI=1S/C21H22N2O/c1-5-12-23-19-9-7-6-8-18(19)22-21(23)14-24-20-13-16(4)10-11-17(20)15(2)3/h1,6-11,13,15H,12,14H2,2-4H3

InChI Key

ZADVDBQOCUTSRP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06490651

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.42

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.654

Distribution Coefficient, logD

5.653

Water Solubility, LogSw

-5.50

Polar Surface Area

18.707

Acid Dissociation Constant (pKa)

22.32

Base Dissociation Constant (pKb)

4.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

D011-5813 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D011-5813 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D011-5813?
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What is the minimum amount of D011-5813 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D011-5813
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D011-5813
  • 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 D011-5813 available by request