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

• ChemBase ID: 246454
• Molecular Formular: C6H9Br2NS
• Molecular Mass: 287.01536
• Monoisotopic Mass: 284.88224429
• SMILES: s1c(ccc1CCN)Br.Br
• Canonical SMILES: NCCc1ccc(s1)Br.Br
• InChI: InChI=1S/C6H8BrNS.BrH/c7-6-2-1-5(9-6)3-4-8;/h1-2H,3-4,8H2;1H
• InChIKey: DUTRAKOBMCMZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophen-2-yl)ethan-1-amine hydrobromide
• IUPAC Traditional name: 2-(5-bromothiophen-2-yl)ethanamine hydrobromide
• Synonyms: 2-(5-bromothien-2-yl)ethanamine hydrobromide

Database IDs

• CAS Number: 381666-13-3
• MDL Number: MFCD08873637
• PubChem SID: 164302364
• PubChem CID: 16383337

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

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.984

Product Information

• Purity: 95%
• Salt Data: HBr