J031-1098 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropanecarboxamide

J031-1098 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropanecarboxamide
J031-1098 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1098
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropanecarboxamide

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

J031-1098

Molecular Formula

C14H17NO3 (C14 H17 NO3)

Compound Name

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

IUPAC name

N-[(34-dihydro-2H-15-benzodioxepin-7-yl)methyl]cyclopropanecarboxamide

SMILES

O=C(C1CC1)NCc(cc1)cc2c1OCCCO2

InChI

InChI=1S/C14H17NO3/c16-14(11-3-4-11)15-9-10-2-5-12-13(8-10)18-7-1-6-17-12/h2,5,8,11H,1,3-4,6-7,9H2,(H,15,16)

InChI Key

YNAKTZJVKGNATC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220866

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

247.29

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

1.242

Distribution Coefficient, logD

1.242

Water Solubility, LogSw

-1.87

Polar Surface Area

41.329

Acid Dissociation Constant (pKa)

14.72

Base Dissociation Constant (pKb)

6.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

J031-1098 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

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

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Mimetics
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with J031-1098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1098?
Check Price and Availability of J031-1098, 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 J031-1098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1098
  • 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 J031-1098 available by request