2-(5-bromothiophen-2-yl)ethan-1-amine

• ChemBase ID: 263871
• Molecular Formular: C6H8BrNS
• Molecular Mass: 206.10342
• Monoisotopic Mass: 204.95608226
• SMILES: s1c(ccc1CCN)Br
• Canonical SMILES: NCCc1ccc(s1)Br
• InChI: InChI=1S/C6H8BrNS/c7-6-2-1-5(9-6)3-4-8/h1-2H,3-4,8H2
• InChIKey: FXHZCFUULHJHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophen-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-bromothiophen-2-yl)ethanamine
• Synonyms: 2-(5-bromothiophen-2-yl)ethan-1-amine; 2-(5-BROMO-THIOPHEN-2-YL)-ETHYLAMINE

Database IDs

• CAS Number: 86423-64-5
• MDL Number: MFCD04114538
• PubChem SID: 164319781
• PubChem CID: 4961947

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7596386
• LogD (pH = 7.4): 0.11861531
• Log P: 2.2353053
• Molar Refractivity: 43.0694 cm^3
• Polarizability: 17.008278 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.984

Product Information

• Purity: 95%; 98%