J031-2043 Screening compound: 2-chloro-N-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide

J031-2043 Screening compound: 2-chloro-N-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide
J031-2043 Screening compound: 2-chloro-N-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-2043
2-chloro-N-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide

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

J031-2043

Molecular Formula

C13H16ClNO3 (C13 H16 ClNO3)

Compound Name

2-chloro-N-[(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide

IUPAC name

2-chloro-N-[(8-methyl-34-dihydro-2H-15-benzodioxepin-7-yl)methyl]acetamide

SMILES

Cc1c(CNC(CCl)=O)cc2OCCCOc2c1

InChI

InChI=1S/C13H16ClNO3/c1-9-5-11-12(18-4-2-3-17-11)6-10(9)8-15-13(16)7-14/h5-6H,2-4,7-8H2,1H3,(H,15,16)

InChI Key

YGTOVIXRQSLUKV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27966389

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

269.73

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.394

Distribution Coefficient, logD

1.394

Water Solubility, LogSw

-1.82

Polar Surface Area

40.864

Acid Dissociation Constant (pKa)

12.63

Base Dissociation Constant (pKb)

-2.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

J031-2043 in Drug Discovery

Included in Screening Libraries

Covalent Fragments Smart Library (839 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J031-2043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-2043?
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What is the minimum amount of J031-2043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-2043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-2043
  • 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 J031-2043 available by request