1,2,3,4-tetrahydroisoquinolin-1-ylmethanol

• ChemBase ID: 236614
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c12C(NCCc1cccc2)CO
• Canonical SMILES: OCC1NCCc2c1cccc2
• InChI: InChI=1S/C10H13NO/c12-7-10-9-4-2-1-3-8(9)5-6-11-10/h1-4,10-12H,5-7H2
• InChIKey: BGGIPVPHBWWEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinolin-1-ylmethanol
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinolin-1-ylmethanol
• Synonyms: 1,2,3,4-tetrahydroisoquinolin-1-ylmethanol

Database IDs

• MDL Number: MFCD09701304
• PubChem SID: 164292524
• PubChem CID: 51358587

CALCULATED PROPERTIES

• Acid pKa: 15.031039
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0460935
• LogD (pH = 7.4): -0.50715727
• Log P: 0.9411482
• Molar Refractivity: 48.5781 cm^3
• Polarizability: 19.036045 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 0.911

Product Information

• Purity: 95%