2-(1,2,3,4-tetrahydroisoquinolin-1-yl)propane-1,3-diol

• ChemBase ID: 810490
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(C(CO)C1c2ccccc2CCN1)O
• Canonical SMILES: OCC(C1NCCc2c1cccc2)CO
• InChI: InChI=1S/C12H17NO2/c14-7-10(8-15)12-11-4-2-1-3-9(11)5-6-13-12/h1-4,10,12-15H,5-8H2
• InChIKey: GHSQHAKMLISTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)propane-1,3-diol
• IUPAC Traditional name: 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)propane-1,3-diol
• Synonyms: 2-(1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-PROPANE-1,3-DIOL

Database IDs

• CAS Number: 955287-52-2

CALCULATED PROPERTIES

• Acid pKa: 15.037776
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.6531606
• LogD (pH = 7.4): -1.0834186
• Log P: 0.30483204
• Molar Refractivity: 59.4278 cm^3
• Polarizability: 23.330017 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%