7-Methoxy-1-naphthylacetonitrile - CAS 138113-08-3
Catalog: |
BB008715 |
Product Name: |
7-Methoxy-1-naphthylacetonitrile |
CAS: |
138113-08-3 |
Synonyms: |
(7-Methoxy-1-naphthyl)acetonitrile; 7-Methoxy-1-naphthaleneacetinitrile; 1-Cyanomethyl-7-methoxynaphthalene; 2-(7-Methoxy-1-naphthyl)acetonitrile |
IUPAC Name: | 2-(7-methoxynaphthalen-1-yl)acetonitrile |
Description: | 2-(7-methoxynaphthalen-1-yl)acetonitrile is an impurity of agomelatine, an atypical antidepressant used to treat major depressive disorder. |
Molecular Weight: | 197.23 |
Molecular Formula: | C13H11NO |
Canonical SMILES: | COC1=CC2=C(C=CC=C2CC#N)C=C1 |
InChI: | InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3 |
InChI Key: | PYJMGUQHJINLLD-UHFFFAOYSA-N |
Boiling Point: | 374.3±17.0 °C at 760 mmHg |
Melting Point: | 61-63°C |
Purity: | 98.0% |
Density: | 1.1±0.1 g/cm3 |
Solubility: | Soluble in Chloroform, Ethyl Acetate, Methanol |
Appearance: | Pale Beige to Dark Beige Solid |
Storage: | Store at -20°C |
MDL: | MFCD08704309 |
LogP: | 2.91448 |
GHS Hazard Statement: | H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] |
Precautionary Statement: | P273, P391, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
EP-3466923-A1 | Process for the preparation of agomelatine in crystalline form | 20171009 |
WO-2019072864-A1 | PROCESS FOR THE PREPARATION OF AGOMÉLATINE IN CRYSTALLINE FORM | 20171009 |
WO-2016046833-A2 | Improved processes for the preparation of agomelatine using novel intermediates | 20140924 |
EP-3134392-A1 | Sulfonamide derivatives and pharmaceutical applications thereof | 20140419 |
EP-3134392-B1 | Sulfonamide derivatives and pharmaceutical applications thereof | 20140419 |
PMID | Publication Date | Title | Journal |
21588065 | 20100630 | 2-(7-Meth-oxy-1-naphth-yl)acetonitrile | Acta crystallographica. Section E, Structure reports online |
Complexity: | 255 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 197.084063974 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 197.084063974 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 33 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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