6738-0012 Screening compound: 1-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-3-(3-methylphenoxy)propan-2-ol

6738-0012 Screening compound: 1-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-3-(3-methylphenoxy)propan-2-ol
6738-0012 Screening compound: 1-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-3-(3-methylphenoxy)propan-2-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 6738-0012
1-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-3-(3-methylphenoxy)propan-2-ol

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

6738-0012

Molecular Formula

C21H27N3O2 (C21 H27 N3 O2)

Compound Name

1-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-3-(3-methylphenoxy)propan-2-ol

IUPAC name

1-(3-butyl-2-imino-23-dihydro-1H-13-benzodiazol-1-yl)-3-(3-methylphenoxy)propan-2-ol

SMILES

CCCCN(c(cccc1)c1N1CC(COc2cc(C)ccc2)O)C1=N

InChI

InChI=1S/C21H27N3O2/c1-3-4-12-23-19-10-5-6-11-20(19)24(21(23)22)14-17(25)15-26-18-9-7-8-16(2)13-18/h5-11,13,17,22,25H,3-4,12,14-15H2,1-2H3/t17-/m0/s1

InChI Key

DIFCWOWESNHQEP-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD04009751

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

353.46

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.574

Distribution Coefficient, logD

4.488

Water Solubility, LogSw

-4.16

Polar Surface Area

45.951

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

6.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

6738-0012 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with 6738-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6738-0012?
Check Price and Availability of 6738-0012, 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 6738-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6738-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6738-0012
  • 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 6738-0012 available by request