7776-0042 Screening compound: 5-{[(5-methylthiophen-2-yl)methyl]amino}-2-(morpholin-4-yl)benzoic acid

7776-0042 Screening compound: 5-{[(5-methylthiophen-2-yl)methyl]amino}-2-(morpholin-4-yl)benzoic acid
7776-0042 Screening compound: 5-{[(5-methylthiophen-2-yl)methyl]amino}-2-(morpholin-4-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 7776-0042
5-{[(5-methylthiophen-2-yl)methyl]amino}-2-(morpholin-4-yl)benzoic acid

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

7776-0042

Molecular Formula

C17H20N2O3S (C17 H20 N2 O3 S)

Compound Name

5-{[(5-methylthiophen-2-yl)methyl]amino}-2-(morpholin-4-yl)benzoic acid

IUPAC name

5-{[(5-methylthiophen-2-yl)methyl]amino}-2-(morpholin-4-yl)benzoic acid

SMILES

Cc1ccc(CNc(cc2)cc(C(O)=O)c2N2CCOCC2)s1

InChI

InChI=1S/C17H20N2O3S/c1-12-2-4-14(23-12)11-18-13-3-5-16(15(10-13)17(20)21)19-6-8-22-9-7-19/h2-5,10,18H,6-9,11H2,1H3,(H,20,21)

InChI Key

YQQZIGBBAGVTHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06592076

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.439

Distribution Coefficient, logD

1.193

Water Solubility, LogSw

-3.65

Polar Surface Area

50.960

Acid Dissociation Constant (pKa)

5.16

Base Dissociation Constant (pKb)

8.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

7776-0042 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 7776-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7776-0042?
Check Price and Availability of 7776-0042, 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 7776-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7776-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7776-0042
  • 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 7776-0042 available by request