7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol hydrate hydrochloride

• ChemBase ID: 30065
• Molecular Formular: C11H18ClNO3
• Molecular Mass: 247.71852
• Monoisotopic Mass: 247.09752112
• SMILES: c12cc(c(cc1CCNC2C)O)OC.O.Cl
• Canonical SMILES: COc1cc2C(C)NCCc2cc1O.O.Cl
• InChI: InChI=1S/C11H15NO2.ClH.H2O/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7;;/h5-7,12-13H,3-4H2,1-2H3;1H;1H2
• InChIKey: FIKVMEMBNSCTAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol hydrate hydrochloride
• IUPAC Traditional name: salsoline hydrate hydrochloride
• Synonyms: 7-Methoxy-1-methyl-1,2,3,4-tetrahydro-isoquinolin-6-ol hydrochloride hydrate

Database IDs

• MDL Number: MFCD09759058
• PubChem SID: 160993372
• PubChem CID: 23621945

CALCULATED PROPERTIES

• Acid pKa: 10.097057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.580785
• LogD (pH = 7.4): -0.24950963
• Log P: 1.137235
• Molar Refractivity: 55.4785 cm^3
• Polarizability: 21.529408 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false