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

• ChemBase ID: 259301
• Molecular Formular: C11H14ClNS
• Molecular Mass: 227.75356
• Monoisotopic Mass: 227.05354813
• SMILES: c1(sc2c(c1C)cccc2)C(N)C.Cl
• Canonical SMILES: CC(c1sc2c(c1C)cccc2)N.Cl
• InChI: InChI=1S/C11H13NS.ClH/c1-7-9-5-3-4-6-10(9)13-11(7)8(2)12;/h3-6,8H,12H2,1-2H3;1H
• InChIKey: RBWXLTDWWAXDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858009
• PubChem SID: 164315211
• PubChem CID: 42945027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.09173412
• LogD (pH = 7.4): 1.2696457
• Log P: 3.0374749
• Molar Refractivity: 57.1156 cm^3
• Polarizability: 23.520218 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 2.882

Product Information

• Purity: 95%