(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol

• ChemBase ID: 118081
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: N1(Cc2c(CC1CO)cccc2)C
• Canonical SMILES: OCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C11H15NO/c1-12-7-10-5-3-2-4-9(10)6-11(12)8-13/h2-5,11,13H,6-8H2,1H3
• InChIKey: SWUVPLABKHJMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol
• IUPAC Traditional name: (2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol
• Synonyms: (2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol

Database IDs

• CAS Number: 16880-87-8
• MDL Number: MFCD15146218
• PubChem SID: 162089778
• PubChem CID: 589740

CALCULATED PROPERTIES

• Acid pKa: 15.10136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6003646
• LogD (pH = 7.4): 0.13923234
• Log P: 1.3241961
• Molar Refractivity: 53.8728 cm^3
• Polarizability: 20.881763 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.288

Product Information

• Purity: 95+%