1630-0366 Screening compound: methyl (2E)-2-cyano-3-(6-nitro-2H-1,3-benzodioxol-5-yl)prop-2-enoate

1630-0366 Screening compound: methyl (2E)-2-cyano-3-(6-nitro-2H-1,3-benzodioxol-5-yl)prop-2-enoate
1630-0366 Screening compound: methyl (2E)-2-cyano-3-(6-nitro-2H-1,3-benzodioxol-5-yl)prop-2-enoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1630-0366
methyl (2E)-2-cyano-3-(6-nitro-2H-1,3-benzodioxol-5-yl)prop-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

1630-0366

Molecular Formula

C12H8N2O6 (C12 H8 N2 O6)

Compound Name

methyl (2E)-2-cyano-3-(6-nitro-2H-1,3-benzodioxol-5-yl)prop-2-enoate

IUPAC name

methyl (2E)-2-cyano-3-(6-nitro-2H-13-benzodioxol-5-yl)prop-2-enoate

SMILES

COC(/C(/C#N)=C/c(cc1OCOc1c1)c1[N+]([O-])=O)=O

InChI

InChI=1S/C12H8N2O6/c1-18-12(15)8(5-13)2-7-3-10-11(20-6-19-10)4-9(7)14(16)17/h2-4H,6H2,1H3

InChI Key

CLUAMHXOLBPWKT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00424602

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

276.21

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.943

Distribution Coefficient, logD

1.943

Water Solubility, LogSw

-2.21

Polar Surface Area

88.665

Acid Dissociation Constant (pKa)

34.04

Base Dissociation Constant (pKb)

-6.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

1630-0366 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1630-0366 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1630-0366?
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What is the minimum amount of 1630-0366 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1630-0366
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1630-0366
  • 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 1630-0366 available by request