1630-0335 Screening compound: ethyl (2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

1630-0335 Screening compound: ethyl (2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
1630-0335 Screening compound: ethyl (2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1630-0335
ethyl (2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

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

1630-0335

Molecular Formula

C13H11NO4 (C13 H11 NO4)

Compound Name

ethyl (2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

IUPAC name

ethyl (2Z)-3-(2H-13-benzodioxol-5-yl)-2-cyanoprop-2-enoate

SMILES

CCOC(/C(/C#N)=C\c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C13H11NO4/c1-2-16-13(15)10(7-14)5-9-3-4-11-12(6-9)18-8-17-11/h3-6H,2,8H2,1H3

InChI Key

RYGTWDAUOUMNRA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00440976

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

245.23

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.656

Distribution Coefficient, logD

2.656

Water Solubility, LogSw

-2.91

Polar Surface Area

55.164

Acid Dissociation Constant (pKa)

30.32

Base Dissociation Constant (pKb)

-6.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

1630-0335 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 1630-0335 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1630-0335?
Check Price and Availability of 1630-0335, 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 1630-0335 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1630-0335
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1630-0335
  • 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 1630-0335 available by request