2-amino-5-iodo-3-methylbenzoic acid

• ChemBase ID: 45024
• Molecular Formular: C8H8INO2
• Molecular Mass: 277.05909
• Monoisotopic Mass: 276.9599765
• SMILES: c1(c(c(cc(c1)I)C)N)C(=O)O
• Canonical SMILES: Ic1cc(C)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C8H8INO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: WFKOJKHXWWNXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-iodo-3-methylbenzoic acid
• IUPAC Traditional name: 2-amino-5-iodo-3-methylbenzoic acid
• Synonyms: 2-Amino-5-iodo-3-methylbenzenecarboxylic acid; 2-Amino-5-iodo-3-methylbenzoic acid

Database IDs

• CAS Number: 108857-24-5
• MDL Number: MFCD09029816
• PubChem SID: 162049787
• PubChem CID: 11231233

CALCULATED PROPERTIES

• Acid pKa: 4.6477566
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9274875
• LogD (pH = 7.4): 0.15873234
• Log P: 2.8942688
• Molar Refractivity: 56.4183 cm^3
• Polarizability: 20.874046 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 240 °C; 235-240°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%