2170-0058 Screening compound: (2E)-3-[(2,4,6-trimethylphenyl)carbamoyl]prop-2-enoic acid

2170-0058 Screening compound: (2E)-3-[(2,4,6-trimethylphenyl)carbamoyl]prop-2-enoic acid
2170-0058 Screening compound: (2E)-3-[(2,4,6-trimethylphenyl)carbamoyl]prop-2-enoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2170-0058
(2E)-3-[(2,4,6-trimethylphenyl)carbamoyl]prop-2-enoic acid

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

2170-0058

Molecular Formula

C13H15NO3 (C13 H15 NO3)

Compound Name

(2E)-3-[(2,4,6-trimethylphenyl)carbamoyl]prop-2-enoic acid

IUPAC name

(2E)-3-[(246-trimethylphenyl)carbamoyl]prop-2-enoic acid

SMILES

Cc(cc1C)cc(C)c1NC(/C=C/C(O)=O)=O

InChI

InChI=1S/C13H15NO3/c1-8-6-9(2)13(10(3)7-8)14-11(15)4-5-12(16)17/h4-7H,1-3H3,(H,14,15)(H,16,17)

InChI Key

LIBBIQNPOBBNDV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00020462

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

233.27

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.238

Distribution Coefficient, logD

-2.220

Water Solubility, LogSw

-2.50

Polar Surface Area

50.376

Acid Dissociation Constant (pKa)

3.13

Base Dissociation Constant (pKb)

2.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

2170-0058 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 2170-0058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2170-0058?
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What is the minimum amount of 2170-0058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2170-0058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2170-0058
  • 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 2170-0058 available by request