2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid hydrochloride

• ChemBase ID: 119999
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: N1(Cc2c(CC1)cccc2)CC(=O)O.Cl
• Canonical SMILES: OC(=O)CN1CCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c13-11(14)8-12-6-5-9-3-1-2-4-10(9)7-12;/h1-4H,5-8H2,(H,13,14);1H
• InChIKey: GMZXHCONKSNOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetic acid hydrochloride
• IUPAC Traditional name: 3,4-dihydro-1H-isoquinolin-2-ylacetic acid hydrochloride
• Synonyms: 2-(3,4-dihydroisoquinolin-2(1H)-yl)acetic acid hydrochloride

Database IDs

• PubChem SID: 162108113
• PubChem CID: 3075743

CALCULATED PROPERTIES

• Acid pKa: 1.7480067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2950768
• LogD (pH = 7.4): -1.2998434
• Log P: -1.2951673
• Molar Refractivity: 53.9949 cm^3
• Polarizability: 20.761024 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl