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

• ChemBase ID: 89039
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: OC(=O)CC1c2ccccc2CCN1.Cl
• Canonical SMILES: OC(=O)CC1NCCc2c1cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10;/h1-4,10,12H,5-7H2,(H,13,14);1H
• InChIKey: MAMMPCJZZFKLGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinolin-1-ylacetic acid hydrochloride
• Synonyms: 1-(1,2,3,4-Tetrahydroisoquinolin-1-yl)acetic acid, hydrochloride; 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD01940329
• PubChem SID: 162075925
• PubChem CID: 2791631

CALCULATED PROPERTIES

• Acid pKa: 3.7456224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1304399
• LogD (pH = 7.4): -1.1283654
• Log P: -1.1259725
• Molar Refractivity: 53.0698 cm^3
• Polarizability: 20.76055 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): -0.92

Product Information

• Purity: 95%