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

• ChemBase ID: 178365
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c1c(ccc2c1C(CNC2)O)O.Cl
• Canonical SMILES: Oc1ccc2c(c1)C(O)CNC2.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c11-7-2-1-6-4-10-5-9(12)8(6)3-7;/h1-3,9-12H,4-5H2;1H
• InChIKey: FXGOKNDQTQOHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-4,6-diol hydrochloride
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinoline-4,6-diol hydrochloride
• Synonyms: 1,2,3,4-Tetrahydro-4,6-isoquinolinediol Hydrochloride

Database IDs

• CAS Number: 72511-88-7
• PubChem SID: 164234275
• PubChem CID: 12534521

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

DETAILS

Toronto Research Chemicals - T293740

Used in the synthesis of tetrahydroisoquinoline derivatives.