1,2,3,4-tetrahydroisoquinoline-4,8-diol hydrochloride

• ChemBase ID: 178366
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c1ccc(c2c1C(CNC2)O)O.Cl
• Canonical SMILES: OC1CNCc2c1cccc2O.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c11-8-3-1-2-6-7(8)4-10-5-9(6)12;/h1-3,9-12H,4-5H2;1H
• InChIKey: NKKSKLKVVRVUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-4,8-diol hydrochloride
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinoline-4,8-diol hydrochloride
• Synonyms: 1,2,3,4-Tetrahydro-4,8-isoquinolinediol Hydrochloride

Database IDs

• CAS Number: 72511-87-6
• PubChem SID: 164234276
• PubChem CID: 12534530

CALCULATED PROPERTIES

• Acid pKa: 8.089426
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.6448598
• LogD (pH = 7.4): -1.1776731
• Log P: -0.5628388
• Molar Refractivity: 45.804 cm^3
• Polarizability: 17.862425 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T293745

Used in the synthesis of tetrahydroisoquinoline derivatives.