6-ethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 241139
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c12c(ccc(c1)OCC)CNCC2
• Canonical SMILES: CCOc1ccc2c(c1)CCNC2
• InChI: InChI=1S/C11H15NO/c1-2-13-11-4-3-10-8-12-6-5-9(10)7-11/h3-4,7,12H,2,5-6,8H2,1H3
• InChIKey: WRHBHXZLVGXOTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-ethoxy-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6-ethoxy-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD20306695
• PubChem SID: 164297049
• PubChem CID: 45116

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3556716
• LogD (pH = 7.4): -0.07472945
• Log P: 1.7706199
• Molar Refractivity: 53.8274 cm^3
• Polarizability: 20.93941 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.043

Product Information

• Purity: 95%