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

• ChemBase ID: 259302
• Molecular Formular: C10H12ClNS
• Molecular Mass: 213.72698
• Monoisotopic Mass: 213.03789807
• SMILES: s1cc(c2c1cccc2)CCN.Cl
• Canonical SMILES: NCCc1csc2c1cccc2.Cl
• InChI: InChI=1S/C10H11NS.ClH/c11-6-5-8-7-12-10-4-2-1-3-9(8)10;/h1-4,7H,5-6,11H2;1H
• InChIKey: PVEKDTORMRYTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(1-benzothiophen-3-yl)ethanamine hydrochloride
• Synonyms: 2-(1-benzothiophen-3-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD00152231
• PubChem SID: 164315212
• PubChem CID: 209554

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7388014
• LogD (pH = 7.4): 0.06123813
• Log P: 2.2637002
• Molar Refractivity: 52.6265 cm^3
• Polarizability: 21.6738 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%