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

• ChemBase ID: 178368
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1cccc2c1CC(NC2)CO
• Canonical SMILES: OCC1NCc2c(C1)cccc2
• InChI: InChI=1S/C10H13NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-4,10-12H,5-7H2
• InChIKey: ZSKDXMLMMQFHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinolin-3-ylmethanol; (1,2,3,4-tetrahydroisoquinolin-3-yl)methanol
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinolin-3-ylmethanol
• Synonyms: 3-Hydroxymethyl-1,2,3,4-tetrahydroisoquinoline; rac 1,2,3,4-Tetrahydroisoquinoline-3-methanol; 1,2,3,4-Tetrahydroisoquinoline-3-methanol

Database IDs

• CAS Number: 63006-93-9
• PubChem SID: 164234278
• PubChem CID: 3752277

CALCULATED PROPERTIES

• Acid pKa: 15.10866
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0497227
• LogD (pH = 7.4): -0.5149668
• Log P: 0.9411482
• Molar Refractivity: 48.5781 cm^3
• Polarizability: 19.036503 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Orange Solid
• Melting Point: 180-182°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 97%