2-amino-4-iodobenzoic acid

• ChemBase ID: 294186
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: O=C(O)c1ccc(I)cc1N
• Canonical SMILES: Ic1ccc(c(c1)N)C(=O)O
• InChI: InChI=1S/C7H6INO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
• InChIKey: KWIIUIVETQQQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-iodobenzoic acid
• IUPAC Traditional name: 2-amino-4-iodobenzoic acid
• Synonyms: 2-Amino-4-iodobenzoic acid

Database IDs

• CAS Number: 20776-54-9
• PubChem SID: 180679717
• PubChem CID: 22724780

CALCULATED PROPERTIES

• Acid pKa: 4.7305098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.509454
• LogD (pH = 7.4): -0.26359588
• Log P: 2.3808472
• Molar Refractivity: 51.3771 cm^3
• Polarizability: 19.15198 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%