3-[(2-iodophenyl)amino]propanoic acid

• ChemBase ID: 806489
• Molecular Formular: C9H10INO2
• Molecular Mass: 291.08567
• Monoisotopic Mass: 290.97562657
• SMILES: C(=O)(CCNc1c(cccc1)I)O
• Canonical SMILES: OC(=O)CCNc1ccccc1I
• InChI: InChI=1S/C9H10INO2/c10-7-3-1-2-4-8(7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
• InChIKey: PECGTRRLCQNKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-iodophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-iodophenyl)amino]propanoic acid
• Synonyms: 3-(2-IODOPHENYLAMINO)PROPANOIC ACID

Database IDs

• CAS Number: 38470-21-2

CALCULATED PROPERTIES

• Acid pKa: 3.1893315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16059363
• LogD (pH = 7.4): -1.2592304
• Log P: 1.2046596
• Molar Refractivity: 60.3983 cm^3
• Polarizability: 22.768806 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%