N-(2-Cyanoethyl)phthalimide - CAS 3589-45-5
Catalog: |
BB022795 |
Product Name: |
N-(2-Cyanoethyl)phthalimide |
CAS: |
3589-45-5 |
Synonyms: |
3-(1,3-dioxo-2-isoindolyl)propanenitrile; 3-(1,3-dioxoisoindol-2-yl)propanenitrile |
IUPAC Name: | 3-(1,3-dioxoisoindol-2-yl)propanenitrile |
Description: | N-(2-Cyanoethyl)phthalimide (CAS# 3589-45-5) is a useful research chemical. |
Molecular Weight: | 200.19 |
Molecular Formula: | C11H8N2O2 |
Canonical SMILES: | C1=CC=C2C(=C1)C(=O)N(C2=O)CCC#N |
InChI: | InChI=1S/C11H8N2O2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,7H2 |
InChI Key: | LOOWMCWVRNEZLZ-UHFFFAOYSA-N |
Boiling Point: | 390.4 °C at 760 mmHg |
Density: | 1.334 g/cm3 |
MDL: | MFCD00090743 |
LogP: | 1.13418 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021014365-A1 | Macrocyclic compounds as sting agonists and methods and uses thereof | 20190722 |
CN-103781768-A | PDE10 modulators | 20110906 |
EP-2574607-A1 | PDE10 modulators | 20110906 |
EP-2753604-A1 | Pde10 modulators | 20110906 |
EP-2753604-B1 | Pde10 modulators | 20110906 |
PMID | Publication Date | Title | Journal |
21200746 | 20071206 | 3-(1,3-Dioxoisoindolin-2-yl)propane-nitrile | Acta crystallographica. Section E, Structure reports online |
Complexity: | 318 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 200.058577502 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 200.058577502 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 61.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.2 |
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