1883-0006 Screening compound: 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

1883-0006 Screening compound: 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
1883-0006 Screening compound: 2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 1883-0006
2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

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

1883-0006

Molecular Formula

C17H14N2O4 (C17 H14 N2 O4)

Compound Name

2-amino-4-(2H-1,3-benzodioxol-5-yl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

IUPAC name

2-amino-4-(2H-13-benzodioxol-5-yl)-5-oxo-5678-tetrahydro-4H-chromene-3-carbonitrile

SMILES

NC(OC(CCC1)=C(C2c(cc3)cc4c3OCO4)C1=O)=C2C#N

InChI

InChI=1S/C17H14N2O4/c18-7-10-15(9-4-5-12-14(6-9)22-8-21-12)16-11(20)2-1-3-13(16)23-17(10)19/h4-6,15H,1-3,8,19H2/t15-/m1/s1

InChI Key

YGRNOACUBKUYAH-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD00543655

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

310.31

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.714

Distribution Coefficient, logD

1.714

Water Solubility, LogSw

-2.14

Polar Surface Area

76.718

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

-0.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

1883-0006 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antimitotic Tubulin Library (17355 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with 1883-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1883-0006?
Check Price and Availability of 1883-0006, 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 1883-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1883-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1883-0006
  • 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 1883-0006 available by request