4095-0071 Screening compound: 3-{[4-(diphenylmethoxy)but-2-yn-1-yl]dimethylazaniumyl}propane-1-sulfonate

4095-0071 Screening compound: 3-{[4-(diphenylmethoxy)but-2-yn-1-yl]dimethylazaniumyl}propane-1-sulfonate
4095-0071 Screening compound: 3-{[4-(diphenylmethoxy)but-2-yn-1-yl]dimethylazaniumyl}propane-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4095-0071
3-{[4-(diphenylmethoxy)but-2-yn-1-yl]dimethylazaniumyl}propane-1-sulfonate

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

4095-0071

Molecular Formula

C22H27NO4S (C22 H27 NO4 S)

Compound Name

3-{[4-(diphenylmethoxy)but-2-yn-1-yl]dimethylazaniumyl}propane-1-sulfonate

IUPAC name

3-{[4-(diphenylmethoxy)but-2-yn-1-yl]dimethylazaniumyl}propane-1-sulfonate

SMILES

C[N+](C)(CCCS([O-])(=O)=O)CC#CCOC(c1ccccc1)c1ccccc1

InChI

InChI=1S/C22H27NO4S/c1-23(2,17-11-19-28(24,25)26)16-9-10-18-27-22(20-12-5-3-6-13-20)21-14-7-4-8-15-21/h3-8,12-15,22H,11,16-19H2,1-2H3

InChI Key

TUZAMMGJSZKERE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02932289

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.848

Distribution Coefficient, logD

1.848

Water Solubility, LogSw

-2.17

Polar Surface Area

50.514

Acid Dissociation Constant (pKa)

22.43

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

4095-0071 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4095-0071 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4095-0071?
Check Price and Availability of 4095-0071, 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 4095-0071 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4095-0071
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4095-0071
  • 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 4095-0071 available by request