1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 79321
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: N1Cc2ccccc2CC1.Cl
• Canonical SMILES: N1CCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C9H11N.ClH/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,10H,5-7H2;1H
• InChIKey: MGFREDWKELGWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00012740
• PubChem SID: 162044084
• PubChem CID: 2734717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5762122
• LogD (pH = 7.4): -0.36817753
• Log P: 1.5714831
• Molar Refractivity: 42.6156 cm^3
• Polarizability: 16.61349 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true