1,2,3,4-tetrahydroisoquinolin-6-ol hydrobromide

• ChemBase ID: 68568
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: C1NCCc2cc(ccc12)O.Br
• Canonical SMILES: Oc1ccc2c(c1)CCNC2.Br
• InChI: InChI=1S/C9H11NO.BrH/c11-9-2-1-8-6-10-4-3-7(8)5-9;/h1-2,5,10-11H,3-4,6H2;1H
• InChIKey: USVPGYXADKFDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinolin-6-ol hydrobromide
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinolin-6-ol hydrobromide
• Synonyms: 1,2,3,4-Tetrahydroisoquinolin-6-ol hydrobromide; 1,2,3,4-Tetrahydroisoquinolin-6-ol hydrobrimide; 1,2,3,4-Tetrahydro-isoquinolin-6-ol hydrobromide

Database IDs

• CAS Number: 59839-23-5
• MDL Number: MFCD08437641
• PubChem SID: 162034299
• PubChem CID: 13361799

CALCULATED PROPERTIES

• Acid pKa: 9.784697
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8564805
• LogD (pH = 7.4): -0.5733486
• Log P: 0.7069085
• Molar Refractivity: 44.5965 cm^3
• Polarizability: 17.175644 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%