4-amino-5-iodo-2-methoxybenzoic acid

• ChemBase ID: 51459
• Molecular Formular: C8H8INO3
• Molecular Mass: 293.05849
• Monoisotopic Mass: 292.95489112
• SMILES: c1(c(cc(c(c1)I)N)OC)C(=O)O
• Canonical SMILES: COc1cc(N)c(cc1C(=O)O)I
• InChI: InChI=1S/C8H8INO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: XEQJZCQCBUXZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-iodo-2-methoxybenzoic acid
• IUPAC Traditional name: 4-amino-5-iodo-2-methoxybenzoic acid
• Synonyms: 4-Carboxy-6-iodo-3-methoxyaniline; 5-Amino-2-carboxy-4-iodoanisole; 4-Amino-5-iodo-2-methoxybenzoic acid 95+%; 4-Amino-5-iodo-2-methoxybenzenecarboxylic acid

Database IDs

• CAS Number: 155928-39-5
• MDL Number: MFCD16622772
• PubChem SID: 162056222
• PubChem CID: 15345725

CALCULATED PROPERTIES

• Acid pKa: 4.277604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32313773
• LogD (pH = 7.4): -1.4092549
• Log P: 1.573176
• Molar Refractivity: 57.8403 cm^3
• Polarizability: 21.722878 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187 °C; 185-187°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%