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

• ChemBase ID: 45087
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1(CC(=O)O)c2c(CCN1)cccc2
• Canonical SMILES: OC(=O)CC1NCCc2c1cccc2
• InChI: InChI=1S/C11H13NO2/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)
• InChIKey: BUAVPRGEIAVFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinolin-1-ylacetic acid
• Synonyms: 2-(1,2,3,4-Tetrahydro-1-isoquinolinyl)acetic acid; 1,2,3,4-tetrahydro-1-isoquinolinylacetic acid; (1,2,3,4-Tetrahydro-isoquinolin-1-yl)-acetic acid

Database IDs

• CAS Number: 105400-81-5
• MDL Number: MFCD00215024
• PubChem SID: 162049850
• PubChem CID: 2733683

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: 244 °C; 244°C; 248 - 251°C
• Hydrophobicity(logP): -0.92

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%