D731-0176 Screening compound: N-(5-methyl-3-isoxazolyl)-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide

D731-0176 Screening compound: N-(5-methyl-3-isoxazolyl)-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide
D731-0176 Screening compound: N-(5-methyl-3-isoxazolyl)-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D731-0176
N-(5-methyl-3-isoxazolyl)-1-oxo-3,4-dihydro-1H-isochromene-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

D731-0176

Molecular Formula

C14H12N2O4 (C14 H12 N2 O4)

Compound Name

N-(5-methyl-3-isoxazolyl)-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide

IUPAC name

N-(5-methyl-12-oxazol-3-yl)-1-oxo-34-dihydro-1H-2-benzopyran-3-carboxamide

SMILES

Cc1cc(NC(C(Cc2c3cccc2)OC3=O)=O)no1

InChI

InChI=1S/C14H12N2O4/c1-8-6-12(16-20-8)15-13(17)11-7-9-4-2-3-5-10(9)14(18)19-11/h2-6,11H,7H2,1H3,(H,15,16,17)/t11-/m0/s1

InChI Key

YVMTTZZQOHOGIV-NSHDSACASA-N

MDL Number (MFCD)

MFCD05885073

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

272.26

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.296

Distribution Coefficient, logD

2.214

Water Solubility, LogSw

-3.12

Polar Surface Area

65.949

Acid Dissociation Constant (pKa)

8.08

Base Dissociation Constant (pKb)

-3.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.43

D731-0176 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with D731-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D731-0176?
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What is the minimum amount of D731-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D731-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D731-0176
  • 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 D731-0176 available by request