1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 241012
• Molecular Formular: C10H16ClNS
• Molecular Mass: 217.75874
• Monoisotopic Mass: 217.0691982
• SMILES: s1c(cc2c1CCCC2)C(N)C.Cl
• Canonical SMILES: CC(c1cc2c(s1)CCCC2)N.Cl
• InChI: InChI=1S/C10H15NS.ClH/c1-7(11)10-6-8-4-2-3-5-9(8)12-10;/h6-7H,2-5,11H2,1H3;1H
• InChIKey: YTTGARGUHGPPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine hydrochloride
• Synonyms: 1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22421800
• PubChem SID: 164296922
• PubChem CID: 71756684

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.038223367
• LogD (pH = 7.4): 1.0688416
• Log P: 3.0131643
• Molar Refractivity: 53.2604 cm^3
• Polarizability: 20.658289 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.621

Product Information

• Purity: 95%