[(3-bromothiophen-2-yl)methyl](methyl)amine hydrochloride

• ChemBase ID: 286635
• Molecular Formular: C6H9BrClNS
• Molecular Mass: 242.56436
• Monoisotopic Mass: 240.93275997
• SMILES: c1(c(ccs1)Br)CNC.Cl
• Canonical SMILES: CNCc1sccc1Br.Cl
• InChI: InChI=1S/C6H8BrNS.ClH/c1-8-4-6-5(7)2-3-9-6;/h2-3,8H,4H2,1H3;1H
• InChIKey: SCYWIIBLCFMBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromothiophen-2-yl)methyl](methyl)amine hydrochloride
• IUPAC Traditional name: [(3-bromothiophen-2-yl)methyl](methyl)amine hydrochloride
• Synonyms: [(3-bromothiophen-2-yl)methyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD22056513
• PubChem SID: 180672166
• PubChem CID: 73994906

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5065566
• LogD (pH = 7.4): 1.1976231
• Log P: 2.2132287
• Molar Refractivity: 43.8187 cm^3
• Polarizability: 17.04887 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%