7-ethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 265659
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c12c(ccc(c1)OCC)CCNC2.Cl
• Canonical SMILES: CCOc1ccc2c(c1)CNCC2.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-2-13-11-4-3-9-5-6-12-8-10(9)7-11;/h3-4,7,12H,2,5-6,8H2,1H3;1H
• InChIKey: LIVUKXCTRFYXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 7-ethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 7-ethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD14705816
• PubChem SID: 164321569
• PubChem CID: 47002476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3353744
• LogD (pH = 7.4): 0.0019596256
• Log P: 1.7706199
• Molar Refractivity: 53.8274 cm^3
• Polarizability: 20.938782 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 2.043

Product Information

• Purity: 95%