3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride - CAS 5424-47-5
Catalog: |
BB028577 |
Product Name: |
3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride |
CAS: |
5424-47-5 |
Synonyms: |
3-(Dimethylamino)-1-(2-thienyl)-1-propanone Hydrochloride |
Related CAS: | 13196-35-5 (free base)
|
IUPAC Name: | 3-(dimethylamino)-1-thiophen-2-ylpropan-1-one;hydrochloride |
Description: | 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride is an impurity of Duloxetine, an antidepressant medication used to treat major depressive disorder. |
Molecular Weight: | 219.73 |
Molecular Formula: | C9H14ClNOS |
Canonical SMILES: | CN(C)CCC(=O)C1=CC=CS1.Cl |
InChI: | InChI=1S/C9H13NOS.ClH/c1-10(2)6-5-8(11)9-4-3-7-12-9;/h3-4,7H,5-6H2,1-2H3;1H |
InChI Key: | HPVHJPMLORARSR-UHFFFAOYSA-N |
Boiling Point: | 282.6 °C at 760 mmHg |
Density: | 1.096 g/cm3 |
MDL: | MFCD00126349 |
LogP: | 2.68450 |
GHS Hazard Statement: | H302 (16.67%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-113024615-A | Arylamine NH-containing tridentate phosphorane ligand, preparation method and application thereof | 20210308 |
CN-110923277-A | Method for preparing S-3-dimethylamino-1- (2-thienyl) -1-propanol by biocatalysis | 20191227 |
CN-110938609-A | Ketoreductase mutant with enhanced activity and application thereof | 20191227 |
CN-110964703-A | Enzyme for preparing intermediate of antidepressant duloxetine, biocatalysis method and application thereof | 20191227 |
CN-110923277-B | Method for preparing S-3-dimethylamino-1- (2-thienyl) -1-propanol by biocatalysis | 20191227 |
Complexity: | 159 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 219.0484629 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 219.0484629 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 48.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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