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

• ChemBase ID: 55604
• Molecular Formular: C10H12ClNS
• Molecular Mass: 213.72698
• Monoisotopic Mass: 213.03789807
• SMILES: s1c(cc2c1cccc2)CCN.Cl
• Canonical SMILES: NCCc1cc2c(s1)cccc2.Cl
• InChI: InChI=1S/C10H11NS.ClH/c11-6-5-9-7-8-3-1-2-4-10(8)12-9;/h1-4,7H,5-6,11H2;1H
• InChIKey: MDVGWALDUKSYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(1-benzothiophen-2-yl)ethanamine hydrochloride
• Synonyms: [2-(1-Benzothien-2-yl)ethyl]amine hydrochloride

Database IDs

• CAS Number: 126312-03-6
• MDL Number: MFCD18071417
• PubChem SID: 162060367
• PubChem CID: 54759017

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5989511
• LogD (pH = 7.4): 0.27792478
• Log P: 2.3961396
• Molar Refractivity: 52.521 cm^3
• Polarizability: 21.675783 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