3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride

• ChemBase ID: 298139
• Molecular Formular: C9H14ClNOS
• Molecular Mass: 219.73156
• Monoisotopic Mass: 219.04846275
• SMILES: CN(C)CCC(=O)c1cccs1.Cl
• Canonical SMILES: CN(CCC(=O)c1cccs1)C.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
• InChIKey: HPVHJPMLORARSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
• Synonyms: 2-Thienyl 2-(dimethylamino)ethyl ketone hydrochloride; 3-Dimethylamino-1-(2-thienyl)-1-propanone hydrochloride; 3-二甲氨基-1-(2-噻吩基)-1-丙酮盐酸盐

Database IDs

• CAS Number: 5424-47-5
• MDL Number: MFCD00126349
• PubChem SID: 180683670
• PubChem CID: 2876891

CALCULATED PROPERTIES

• Acid pKa: 14.574054
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0123435
• LogD (pH = 7.4): 0.7607932
• Log P: 1.5722859
• Molar Refractivity: 51.4791 cm^3
• Polarizability: 19.781057 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%