[(5-bromothiophen-2-yl)methyl](methyl)amine

• ChemBase ID: 243517
• Molecular Formular: C6H8BrNS
• Molecular Mass: 206.10342
• Monoisotopic Mass: 204.95608226
• SMILES: s1c(ccc1CNC)Br
• Canonical SMILES: CNCc1ccc(s1)Br
• InChI: InChI=1S/C6H8BrNS/c1-8-4-5-2-3-6(7)9-5/h2-3,8H,4H2,1H3
• InChIKey: CWURHLHTEJAXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromothiophen-2-yl)methyl](methyl)amine
• IUPAC Traditional name: [(5-bromothiophen-2-yl)methyl](methyl)amine
• Synonyms: N-[(5-bromothien-2-yl)methyl]-N-methylamine

Database IDs

• CAS Number: 90553-43-8
• MDL Number: MFCD06379299
• PubChem SID: 164299427
• PubChem CID: 2449439

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6397448
• LogD (pH = 7.4): 0.8595137
• Log P: 2.3792245
• Molar Refractivity: 42.9786 cm^3
• Polarizability: 17.079891 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%