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

• ChemBase ID: 796494
• Molecular Formular: C9H10INO2
• Molecular Mass: 291.08567
• Monoisotopic Mass: 290.97562657
• SMILES: C(=O)(C(Cc1cc(ccc1)I)N)O
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)I)N
• InChI: InChI=1S/C9H10INO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: BABTYIKKTLTNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-iodophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(3-iodophenyl)propanoic acid
• Synonyms: 2-AMino-3-(3-iodophenyl)propanoic acid

Database IDs

• CAS Number: 20846-38-2

CALCULATED PROPERTIES

• Acid pKa: 1.2564652
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25604418
• LogD (pH = 7.4): -0.25979158
• Log P: -0.25605568
• Molar Refractivity: 58.4788 cm^3
• Polarizability: 23.104279 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%