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

• ChemBase ID: 240472
• Molecular Formular: C10H14BrNO
• Molecular Mass: 244.12826
• Monoisotopic Mass: 243.02587607
• SMILES: c12c(ccc(c2)O)CCNC1C.Br
• Canonical SMILES: Oc1ccc2c(c1)C(C)NCC2.Br
• InChI: InChI=1S/C10H13NO.BrH/c1-7-10-6-9(12)3-2-8(10)4-5-11-7;/h2-3,6-7,11-12H,4-5H2,1H3;1H
• InChIKey: PZGJRSIPGXDZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392151
• PubChem SID: 164296382
• PubChem CID: 69529596

CALCULATED PROPERTIES

• Acid pKa: 9.808509
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3528829
• LogD (pH = 7.4): 0.115624934
• Log P: 1.2900363
• Molar Refractivity: 49.0153 cm^3
• Polarizability: 19.019485 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.447

Product Information

• Purity: 95%