1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

• ChemBase ID: 800253
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1cc2c(cc1)CCNC2C(=O)O
• Canonical SMILES: OC(=O)C1NCCc2c1cccc2
• InChI: InChI=1S/C10H11NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-4,9,11H,5-6H2,(H,12,13)
• InChIKey: OXFGRWIKQDSSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• Synonyms: 1,2,3,4-Tetrahydro-isoquinoline-1-carboxylic acid

Database IDs

• CAS Number: 41034-52-0

CALCULATED PROPERTIES

• Acid pKa: 1.790513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2093581
• LogD (pH = 7.4): -1.213132
• Log P: -1.2094164
• Molar Refractivity: 48.4455 cm^3
• Polarizability: 18.919699 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%