6-ethylisoquinoline

• ChemBase ID: 247664
• Molecular Formular: C11H11N
• Molecular Mass: 157.21174
• Monoisotopic Mass: 157.08914936
• SMILES: c12cc(ccc1cncc2)CC
• Canonical SMILES: CCc1ccc2c(c1)ccnc2
• InChI: InChI=1S/C11H11N/c1-2-9-3-4-11-8-12-6-5-10(11)7-9/h3-8H,2H2,1H3
• InChIKey: ZJRSNRBJQIBSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethylisoquinoline
• IUPAC Traditional name: 6-ethylisoquinoline
• Synonyms: 6-ethylisoquinoline

Database IDs

• MDL Number: MFCD15526640
• PubChem SID: 164303574
• PubChem CID: 45117048

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.289826
• LogD (pH = 7.4): 2.6925557
• Log P: 2.7030401
• Molar Refractivity: 49.9935 cm^3
• Polarizability: 20.68026 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.847

Product Information

• Purity: 95%