D731-0168 Screening compound: methyl 4-chloro-2-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoate

D731-0168 Screening compound: methyl 4-chloro-2-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoate
D731-0168 Screening compound: methyl 4-chloro-2-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D731-0168
methyl 4-chloro-2-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)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

D731-0168

Molecular Formula

C18H14ClNO5 (C18 H14 ClNO5)

Compound Name

methyl 4-chloro-2-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoate

IUPAC name

methyl 4-chloro-2-(1-oxo-34-dihydro-1H-2-benzopyran-3-amido)benzoate

SMILES

COC(c(ccc(Cl)c1)c1NC(C(Cc1c2cccc1)OC2=O)=O)=O

InChI

InChI=1S/C18H14ClNO5/c1-24-17(22)13-7-6-11(19)9-14(13)20-16(21)15-8-10-4-2-3-5-12(10)18(23)25-15/h2-7,9,15H,8H2,1H3,(H,20,21)/t15-/m0/s1

InChI Key

WKEPRUQHQRFUFM-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD05885075

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.77

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.306

Distribution Coefficient, logD

2.207

Water Solubility, LogSw

-3.69

Polar Surface Area

64.630

Acid Dissociation Constant (pKa)

6.34

Base Dissociation Constant (pKb)

-4.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.70

D731-0168 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with D731-0168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D731-0168?
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What is the minimum amount of D731-0168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D731-0168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D731-0168
  • 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 D731-0168 available by request