D001-0004 Screening compound: 3-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxamide

D001-0004 Screening compound: 3-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxamide
D001-0004 Screening compound: 3-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D001-0004
3-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxamide

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

D001-0004

Molecular Formula

C18H17NO3 (C18 H17 NO3)

Compound Name

3-methyl-N-(3-methylphenyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxamide

IUPAC name

3-methyl-N-(3-methylphenyl)-1-oxo-34-dihydro-1H-2-benzopyran-3-carboxamide

SMILES

CC(Cc1c2cccc1)(C(Nc1cc(C)ccc1)=O)OC2=O

InChI

InChI=1S/C18H17NO3/c1-12-6-5-8-14(10-12)19-17(21)18(2)11-13-7-3-4-9-15(13)16(20)22-18/h3-10H,11H2,1-2H3,(H,19,21)/t18-/m0/s1

InChI Key

MXDRBJSWSOVZMJ-SFHVURJKSA-N

MDL Number (MFCD)

MFCD04161356

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

295.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.702

Distribution Coefficient, logD

3.702

Water Solubility, LogSw

-3.96

Polar Surface Area

43.451

Acid Dissociation Constant (pKa)

12.05

Base Dissociation Constant (pKb)

-0.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

D001-0004 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 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

References: we are preparing a list of scientific research reports with D001-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D001-0004?
Check Price and Availability of D001-0004, 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 D001-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D001-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D001-0004
  • 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 D001-0004 available by request