3-amino-4-iodobenzoic acid

• ChemBase ID: 235565
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: C(=O)(c1cc(c(cc1)I)N)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)I
• InChI: InChI=1S/C7H6INO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
• InChIKey: MLHDNXRHJMQUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-iodobenzoic acid
• IUPAC Traditional name: 3-amino-4-iodobenzoic acid
• Synonyms: 3-amino-4-iodobenzoic acid

Database IDs

• MDL Number: MFCD07644568
• PubChem SID: 164291475
• PubChem CID: 11807503

CALCULATED PROPERTIES

• Acid pKa: 4.738198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8963469
• LogD (pH = 7.4): -0.88026774
• Log P: 1.7308472
• Molar Refractivity: 51.3771 cm^3
• Polarizability: 19.157171 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.228

Product Information

• Purity: 95%