(1-benzothiophen-2-ylmethyl)(methyl)amine hydrochloride

• ChemBase ID: 55606
• Molecular Formular: C10H12ClNS
• Molecular Mass: 213.72698
• Monoisotopic Mass: 213.03789807
• SMILES: s1c(cc2c1cccc2)CNC.Cl
• Canonical SMILES: CNCc1cc2c(s1)cccc2.Cl
• InChI: InChI=1S/C10H11NS.ClH/c1-11-7-9-6-8-4-2-3-5-10(8)12-9;/h2-6,11H,7H2,1H3;1H
• InChIKey: PBEZSHRKTUDPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)(methyl)amine hydrochloride
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)(methyl)amine hydrochloride
• Synonyms: (1-Benzothien-2-ylmethyl)methylamine hydrochloride; N-(1-benzothien-2-ylmethyl)-N-methylamine hydrochloride

Database IDs

• CAS Number: 849776-43-8
• MDL Number: MFCD03306023
• PubChem SID: 162060369
• PubChem CID: 16956076

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6244274
• LogD (pH = 7.4): 0.51263654
• Log P: 2.5400589
• Molar Refractivity: 52.4302 cm^3
• Polarizability: 21.76213 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%