1,2,3,4-tetrahydroisoquinolin-8-ol hydrochloride

• ChemBase ID: 178369
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1ccc2c(c1O)CNCC2.Cl
• Canonical SMILES: Oc1cccc2c1CNCC2.Cl
• InChI: InChI=1S/C9H11NO.ClH/c11-9-3-1-2-7-4-5-10-6-8(7)9;/h1-3,10-11H,4-6H2;1H
• InChIKey: VODYNYSWLDKXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinolin-8-ol hydrochloride
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinolin-8-ol hydrochloride
• Synonyms: 1,2,3,4-tetrahydroisoquinolin-8-ol hydrochloride; 1,2,3,4-Tetrahydro-8-isoquinolinol Hydrochloride

Database IDs

• CAS Number: 32999-38-5
• PubChem SID: 164234279
• PubChem CID: 13635215

CALCULATED PROPERTIES

• Acid pKa: 8.318697
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8681678
• LogD (pH = 7.4): -0.6600248
• Log P: 0.18726571
• Molar Refractivity: 44.5965 cm^3
• Polarizability: 17.175892 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Ethanol; Methanol
• Apperance: Of-white Solid

DETAILS

Toronto Research Chemicals - T293825

Used in the synthesis of tetrahydroisoquinoline derivatives.