Y042-2874 Screening compound: 1-oxo-2-[(pyridin-3-yl)methyl]-1,2-dihydroisoquinoline-4-carboxylic acid

Y042-2874 Screening compound: 1-oxo-2-[(pyridin-3-yl)methyl]-1,2-dihydroisoquinoline-4-carboxylic acid
Y042-2874 Screening compound: 1-oxo-2-[(pyridin-3-yl)methyl]-1,2-dihydroisoquinoline-4-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-2874
1-oxo-2-[(pyridin-3-yl)methyl]-1,2-dihydroisoquinoline-4-carboxylic 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

Y042-2874

Molecular Formula

C16H12N2O3 (C16 H12 N2 O3)

Compound Name

1-oxo-2-[(pyridin-3-yl)methyl]-1,2-dihydroisoquinoline-4-carboxylic acid

IUPAC name

1-oxo-2-[(pyridin-3-yl)methyl]-12-dihydroisoquinoline-4-carboxylic acid

SMILES

OC(C(c1c2cccc1)=CN(Cc1cnccc1)C2=O)=O

InChI

InChI=1S/C16H12N2O3/c19-15-13-6-2-1-5-12(13)14(16(20)21)10-18(15)9-11-4-3-7-17-8-11/h1-8,10H,9H2,(H,20,21)

InChI Key

OTNAIBHPYIMBOD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00140332

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

280.28

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.116

Distribution Coefficient, logD

-4.189

Water Solubility, LogSw

-1.54

Polar Surface Area

54.126

Acid Dissociation Constant (pKa)

3.10

Base Dissociation Constant (pKb)

2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.25

Y042-2874 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Fragments Library (11262 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments

References: we are preparing a list of scientific research reports with Y042-2874 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-2874?
Check Price and Availability of Y042-2874, 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 Y042-2874 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-2874
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-2874
  • 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 Y042-2874 available by request