1,2,3,4-tetrahydroisoquinolin-7-ol hydrobromide

• ChemBase ID: 270990
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c12c(ccc(c1)O)CCNC2.Br
• Canonical SMILES: Oc1ccc2c(c1)CNCC2.Br
• InChI: InChI=1S/C9H11NO.BrH/c11-9-2-1-7-3-4-10-6-8(7)5-9;/h1-2,5,10-11H,3-4,6H2;1H
• InChIKey: FUYSRGWJKMHOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinolin-7-ol hydrobromide
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinolin-7-ol hydrobromide
• Synonyms: 1,2,3,4-tetrahydroisoquinolin-7-ol hydrobromide

Database IDs

• MDL Number: MFCD12197401
• PubChem SID: 164326900
• PubChem CID: 11218463

CALCULATED PROPERTIES

• Acid pKa: 9.792252
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7360278
• LogD (pH = 7.4): -0.22102825
• Log P: 0.9160596
• Molar Refractivity: 44.5965 cm^3
• Polarizability: 17.17501 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.928

Product Information

• Purity: 95%