3-iodo-4-(2-methoxyacetamido)benzoic acid

• ChemBase ID: 797675
• Molecular Formular: C10H10INO4
• Molecular Mass: 335.09517
• Monoisotopic Mass: 334.96545581
• SMILES: c1(C(=O)O)cc(c(cc1)NC(=O)COC)I
• Canonical SMILES: COCC(=O)Nc1ccc(cc1I)C(=O)O
• InChI: InChI=1S/C10H10INO4/c1-16-5-9(13)12-8-3-2-6(10(14)15)4-7(8)11/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: AZMWCQFPCCJYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-(2-methoxyacetamido)benzoic acid
• IUPAC Traditional name: 3-iodo-4-(2-methoxyacetamido)benzoic acid
• Synonyms: 3-Iodo-4-(2-MethoxyacetaMido)benzoic acid

Database IDs

• CAS Number: 1131614-49-7

CALCULATED PROPERTIES

• Acid pKa: 4.03776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15009756
• LogD (pH = 7.4): -1.513656
• Log P: 1.6233621
• Molar Refractivity: 67.9931 cm^3
• Polarizability: 25.501762 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%