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

• ChemBase ID: 17111
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c12c(CCN(C1)CC(=O)O)cccc2
• Canonical SMILES: OC(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C11H13NO2/c13-11(14)8-12-6-5-9-3-1-2-4-10(9)7-12/h1-4H,5-8H2,(H,13,14)
• InChIKey: OWPUZNHIPYJWIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 731810-79-0
• MDL Number: MFCD04038599
• PubChem SID: 160980418
• PubChem CID: 1514441

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false