3-[(4-iodophenyl)amino]propanoic acid

• ChemBase ID: 803912
• Molecular Formular: C9H10INO2
• Molecular Mass: 291.08567
• Monoisotopic Mass: 290.97562657
• SMILES: C(=O)(CCNc1ccc(cc1)I)O
• Canonical SMILES: OC(=O)CCNc1ccc(cc1)I
• InChI: InChI=1S/C9H10INO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
• InChIKey: YJTXNAFSLIYKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-iodophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(4-iodophenyl)amino]propanoic acid
• Synonyms: 3-(4-IODOPHENYLAMINO)PROPANOIC ACID

Database IDs

• CAS Number: 1039872-84-8

CALCULATED PROPERTIES

• Acid pKa: 3.3022108
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20681952
• LogD (pH = 7.4): -1.2180982
• Log P: 0.81492084
• Molar Refractivity: 60.3983 cm^3
• Polarizability: 22.762014 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%