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

• ChemBase ID: 799657
• Molecular Formular: C10H10INO2
• Molecular Mass: 303.09637
• Monoisotopic Mass: 302.97562657
• SMILES: c1(cc2c(cc1)CC(NC2)C(=O)O)I
• Canonical SMILES: OC(=O)C1NCc2c(C1)ccc(c2)I
• InChI: InChI=1S/C10H10INO2/c11-8-2-1-6-4-9(10(13)14)12-5-7(6)3-8/h1-3,9,12H,4-5H2,(H,13,14)
• InChIKey: JIZFAMZOWPTFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• Synonyms: 7-iodo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 228728-13-0

CALCULATED PROPERTIES

• Acid pKa: 0.76032764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.281094
• LogD (pH = 7.4): -0.28684753
• Log P: -0.2810576
• Molar Refractivity: 61.808 cm^3
• Polarizability: 24.212555 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%