1630-0365 Screening compound: methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

1630-0365 Screening compound: methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
1630-0365 Screening compound: methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1630-0365
methyl (2E)-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

1630-0365

Molecular Formula

C12H9NO4 (C12 H9 NO4)

Compound Name

methyl (2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

IUPAC name

methyl (2E)-3-(2H-13-benzodioxol-5-yl)-2-cyanoprop-2-enoate

SMILES

COC(/C(/C#N)=C/c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C12H9NO4/c1-15-12(14)9(6-13)4-8-2-3-10-11(5-8)17-7-16-10/h2-5H,7H2,1H3

InChI Key

IUOSQCONBLAUEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00435595

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

231.21

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.268

Distribution Coefficient, logD

2.268

Water Solubility, LogSw

-2.75

Polar Surface Area

55.584

Acid Dissociation Constant (pKa)

34.04

Base Dissociation Constant (pKb)

-6.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

1630-0365 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1630-0365 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1630-0365?
Check Price and Availability of 1630-0365, 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 1630-0365 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1630-0365
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1630-0365
  • 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 1630-0365 available by request