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

• ChemBase ID: 799658
• Molecular Formular: C10H10INO2
• Molecular Mass: 303.09637
• Monoisotopic Mass: 302.97562657
• SMILES: c1cc2c(cc1I)CC(NC2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2cc(I)ccc2CN1
• InChI: InChI=1S/C10H10INO2/c11-8-2-1-6-5-12-9(10(13)14)4-7(6)3-8/h1-3,9,12H,4-5H2,(H,13,14)
• InChIKey: JCTSMLRXGVFHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• Synonyms: 6-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 228728-11-8

CALCULATED PROPERTIES

• Acid pKa: 0.74177295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28109998
• LogD (pH = 7.4): -0.28649634
• Log P: -0.28106615
• Molar Refractivity: 61.808 cm^3
• Polarizability: 24.212553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%