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

• ChemBase ID: 84599
• Molecular Formular: C9H14BrNOS
• Molecular Mass: 264.18256
• Monoisotopic Mass: 262.99794707
• SMILES: s1c(ccc1)C(=O)CCN(C)C.Br
• Canonical SMILES: CN(CCC(=O)c1cccs1)C.Br
• InChI: InChI=1S/C9H13NOS.BrH/c1-10(2)6-5-8(11)9-4-3-7-12-9;/h3-4,7H,5-6H2,1-2H3;1H
• InChIKey: JROJLMAUAUVINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrobromide
• IUPAC Traditional name: 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrobromide
• Synonyms: Dimethyl[3-oxo-3-(2-thienyl)propyl]ammonium bromide; 2-[2-(Dimethylamino)ethylcarbonyl]thiophene hydrobromide

Database IDs

• MDL Number: MFCD01191463
• PubChem SID: 162071715
• PubChem CID: 44119002

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

• Storage Warning: Harmful