Y041-2645 Screening compound: methyl 2-{[(6,7-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate

Y041-2645 Screening compound: methyl 2-{[(6,7-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate
Y041-2645 Screening compound: methyl 2-{[(6,7-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-2645
methyl 2-{[(6,7-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate

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

Y041-2645

Molecular Formula

C18H15NO6 (C18 H15 NO6)

Compound Name

methyl 2-{[(6,7-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate

IUPAC name

methyl 2-{[(67-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate

SMILES

COC(c(cccc1)c1NCC(c(cc(c(O)c1)O)c1O1)=CC1=O)=O

InChI

InChI=1S/C18H15NO6/c1-24-18(23)11-4-2-3-5-13(11)19-9-10-6-17(22)25-16-8-15(21)14(20)7-12(10)16/h2-8,19-21H,9H2,1H3

InChI Key

CKECVQYXPRUTPM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05672469

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.32

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.360

Distribution Coefficient, logD

2.298

Water Solubility, LogSw

-2.95

Polar Surface Area

84.453

Acid Dissociation Constant (pKa)

8.22

Base Dissociation Constant (pKb)

-0.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

Y041-2645 in Drug Discovery

Included in Screening Libraries

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

Human Proteases Annotated Library (2868 compounds)

Carbonic Anhydrase II Library (4939 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y041-2645 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-2645?
Check Price and Availability of Y041-2645, 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 Y041-2645 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-2645
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-2645
  • 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 Y041-2645 available by request