2-(5-bromo-1-benzothiophen-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 64944
• Molecular Formular: C10H11BrClNS
• Molecular Mass: 292.62304
• Monoisotopic Mass: 290.94841004
• SMILES: c1(ccc2scc(c2c1)CCN)Br.Cl
• Canonical SMILES: NCCc1csc2c1cc(Br)cc2.Cl
• InChI: InChI=1S/C10H10BrNS.ClH/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10;/h1-2,5-6H,3-4,12H2;1H
• InChIKey: OEAWWTFUTOCGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1-benzothiophen-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-bromo-1-benzothiophen-3-yl)ethanamine hydrochloride
• Synonyms: 2-(5-Bromobenzo[b]thiophen-3-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 22964-00-7
• MDL Number: MFCD01663505
• PubChem SID: 162030683
• PubChem CID: 89947

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.030175995
• LogD (pH = 7.4): 0.8327821
• Log P: 3.0324528
• Molar Refractivity: 60.2493 cm^3
• Polarizability: 24.304262 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%