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

• ChemBase ID: 289816
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: Oc1cc2c(CN(C)CC2)cc1
• Canonical SMILES: CN1CCc2c(C1)ccc(c2)O
• InChI: InChI=1S/C10H13NO/c1-11-5-4-8-6-10(12)3-2-9(8)7-11/h2-3,6,12H,4-5,7H2,1H3
• InChIKey: BMLTXAQSFDCMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
• IUPAC Traditional name: 2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
• Synonyms: 2-Methyl-1,2,3,4-tetrahydroisoquinolin-6-ol

Database IDs

• CAS Number: 14097-39-3
• PubChem SID: 180675347
• PubChem CID: 26458

CALCULATED PROPERTIES

• Acid pKa: 9.820369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6863979
• LogD (pH = 7.4): -0.28539932
• Log P: 1.0256011
• Molar Refractivity: 49.8912 cm^3
• Polarizability: 19.020504 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%