8013-5897 Screening compound: 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethyl-3-pyridyl cyanide

8013-5897 Screening compound: 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethyl-3-pyridyl cyanide
8013-5897 Screening compound: 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethyl-3-pyridyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5897
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethyl-3-pyridyl cyanide

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

8013-5897

Molecular Formula

C16H15N3O2 (C16 H15 N3 O2)

Compound Name

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethyl-3-pyridyl cyanide

IUPAC name

2-[(23-dihydro-14-benzodioxin-6-yl)amino]-46-dimethylpyridine-3-carbonitrile

SMILES

Cc(cc(C)nc1Nc(cc2)cc3c2OCCO3)c1C#N

InChI

InChI=1S/C16H15N3O2/c1-10-7-11(2)18-16(13(10)9-17)19-12-3-4-14-15(8-12)21-6-5-20-14/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)

InChI Key

DCMQCOMQASORMW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03766954

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

281.31

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.261

Distribution Coefficient, logD

2.260

Water Solubility, LogSw

-2.61

Polar Surface Area

51.092

Acid Dissociation Constant (pKa)

16.05

Base Dissociation Constant (pKb)

4.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8013-5897 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

CNS Targets (44014 compounds)

GABA Library (7115 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8013-5897 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5897?
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What is the minimum amount of 8013-5897 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5897
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5897
  • 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 8013-5897 available by request