1-ethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 274762
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: c12C(NCCc1cccc2)CC.Cl
• Canonical SMILES: CCC1NCCc2c1cccc2.Cl
• InChI: InChI=1S/C11H15N.ClH/c1-2-11-10-6-4-3-5-9(10)7-8-12-11;/h3-6,11-12H,2,7-8H2,1H3;1H
• InChIKey: HJFLBSZTZPMPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838970
• PubChem SID: 164330672
• PubChem CID: 54593357

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6729964
• LogD (pH = 7.4): 0.36087918
• Log P: 2.5105805
• Molar Refractivity: 51.5584 cm^3
• Polarizability: 20.30709 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.643

Product Information

• Purity: 95%