1,2,3,4-tetrahydroisoquinoline-4,6-diol

• ChemBase ID: 798935
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1cc2c(cc1O)C(CNC2)O
• Canonical SMILES: Oc1ccc2c(c1)C(O)CNC2
• InChI: InChI=1S/C9H11NO2/c11-7-2-1-6-4-10-5-9(12)8(6)3-7/h1-3,9-12H,4-5H2
• InChIKey: LJRLBPHJWAJIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-4,6-diol
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinoline-4,6-diol
• Synonyms: 1,2,3,4-tetrahydro-4,6-Isoquinolinediol

Database IDs

• CAS Number: 93202-93-8

CALCULATED PROPERTIES

• Acid pKa: 9.395199
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4839234
• LogD (pH = 7.4): -0.8298559
• Log P: 0.04527415
• Molar Refractivity: 45.804 cm^3
• Polarizability: 17.862186 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%