4-amino-2-iodobenzoic acid

• ChemBase ID: 281987
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: c1(c(cc(cc1)N)I)C(=O)O
• Canonical SMILES: Nc1ccc(c(c1)I)C(=O)O
• InChI: InChI=1S/C7H6INO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: BECAAKAVMYEKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547805
• PubChem SID: 180667518
• PubChem CID: 14332036

CALCULATED PROPERTIES

• Acid pKa: 4.0227003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20780335
• LogD (pH = 7.4): -1.4356269
• Log P: 1.6126212
• Molar Refractivity: 51.3771 cm^3
• Polarizability: 19.154125 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.518

Product Information

• Purity: 95%