(1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol

• ChemBase ID: 185766
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c12cc(c(cc1CCN[C@H]2C)O)O
• Canonical SMILES: C[C@@H]1NCCc2c1cc(O)c(c2)O
• InChI: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1
• InChIKey: IBRKLUSXDYATLG-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
• IUPAC Traditional name: salsolinol

Database IDs

• PubChem SID: 164241676
• PubChem CID: 91588

CALCULATED PROPERTIES

• Acid pKa: 9.611088
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6246938
• LogD (pH = 7.4): -0.115078285
• Log P: 0.9552438
• Molar Refractivity: 50.9962 cm^3
• Polarizability: 19.616442 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds