5555-0349 Screening compound: 4-({[(2H-1,3-BENZODIOXOL-5-YL)METHYL]AMINO}METHYL)-2,2-DIMETHYLOXAN-4-OL

5555-0349 Screening compound: 4-({[(2H-1,3-BENZODIOXOL-5-YL)METHYL]AMINO}METHYL)-2,2-DIMETHYLOXAN-4-OL
5555-0349 Screening compound: 4-({[(2H-1,3-BENZODIOXOL-5-YL)METHYL]AMINO}METHYL)-2,2-DIMETHYLOXAN-4-OL alternative view

Chemical Structure Depiction of ChemDiv screening compound 5555-0349
4-({[(2H-1,3-BENZODIOXOL-5-YL)METHYL]AMINO}METHYL)-2,2-DIMETHYLOXAN-4-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

5555-0349

Molecular Formula

C16H23NO4 (C16 H23 NO4)

Compound Name

4-({[(2H-1,3-BENZODIOXOL-5-YL)METHYL]AMINO}METHYL)-2,2-DIMETHYLOXAN-4-OL

IUPAC name

n/a

SMILES

CC(C)(C1)OCCC1(CNCc(cc1)cc2c1OCO2)O

InChI

InChI=1S/C16H23NO4/c1-15(2)9-16(18,5-6-21-15)10-17-8-12-3-4-13-14(7-12)20-11-19-13/h3-4,7,17-18H,5-6,8-11H2,1-2H3/t16-/m0/s1

InChI Key

YUFGVAYYXDAHKF-INIZCTEOSA-N

MDL Number (MFCD)

MFCD02057656

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

293.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.850

Distribution Coefficient, logD

-0.006

Water Solubility, LogSw

-1.81

Polar Surface Area

52.084

Acid Dissociation Constant (pKa)

14.64

Base Dissociation Constant (pKb)

9.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

62.50

5555-0349 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Soluble Diversity Library (15920 compounds)

Akt-Targeted Library (14764 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:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5555-0349 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5555-0349?
Check Price and Availability of 5555-0349, 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 5555-0349 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5555-0349
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5555-0349
  • 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 5555-0349 available by request