4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine hydrochloride

• ChemBase ID: 259739
• Molecular Formular: C9H14ClNS
• Molecular Mass: 203.73216
• Monoisotopic Mass: 203.05354813
• SMILES: s1c2c(cc1CN)CCCC2.Cl
• Canonical SMILES: NCc1cc2c(s1)CCCC2.Cl
• InChI: InChI=1S/C9H13NS.ClH/c10-6-8-5-7-3-1-2-4-9(7)11-8;/h5H,1-4,6,10H2;1H
• InChIKey: FTVSPLXADCZCEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine hydrochloride
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine hydrochloride
• Synonyms: 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanamine hydrochloride

Database IDs

• MDL Number: MFCD12197340
• PubChem SID: 164315649
• PubChem CID: 42950235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3415631
• LogD (pH = 7.4): 0.866135
• Log P: 2.5965893
• Molar Refractivity: 48.8416 cm^3
• Polarizability: 18.815308 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%