1,2,3,4-tetrahydroisoquinolin-5-ol; acetic acid

• ChemBase ID: 178370
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1ccc2c(c1O)CCNC2.CC(=O)O
• Canonical SMILES: Oc1cccc2c1CCNC2.CC(=O)O
• InChI: InChI=1S/C9H11NO.C2H4O2/c11-9-3-1-2-7-6-10-5-4-8(7)9;1-2(3)4/h1-3,10-11H,4-6H2;1H3,(H,3,4)
• InChIKey: LQRPTVFLMBNENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinolin-5-ol; acetic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinolin-5-ol; acetic acid
• Synonyms: 5-Hydroxy-1,2,3,4-tetrahydroisoquinoline Acetate; 1,2,3,4-Tetrahydro-5-isoquinolinol Acetate; 1,2,3,4-Tetrahydro-5-isoquinolinol Acetate

Database IDs

• CAS Number: 164653-60-5
• PubChem SID: 164234280
• PubChem CID: 42614621

CALCULATED PROPERTIES

• Acid pKa: 9.791829
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7417735
• LogD (pH = 7.4): -0.23477267
• Log P: 0.8981779
• Molar Refractivity: 44.5965 cm^3
• Polarizability: 17.176538 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water
• Apperance: Tan Powder

DETAILS

Toronto Research Chemicals - T293830

Used in the preparation of pyridopyrimidines as therapeutic modulators of GPR119 activity.