2-amino-3-iodobenzoic acid

• ChemBase ID: 180215
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: c1(c(c(I)ccc1)N)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1N)I
• InChI: InChI=1S/C7H6INO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H,10,11)
• InChIKey: NPQWFVGQIVTULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-iodobenzoic acid
• IUPAC Traditional name: 2-amino-3-iodobenzoic acid
• Synonyms: 2-amino-3-iodobenzoic acid

Database IDs

• CAS Number: 20776-55-0
• MDL Number: MFCD06808542
• PubChem SID: 164236125
• PubChem CID: 282070

CALCULATED PROPERTIES

• Acid pKa: 4.591733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3970947
• LogD (pH = 7.4): -0.37428713
• Log P: 2.3808472
• Molar Refractivity: 51.3771 cm^3
• Polarizability: 19.158482 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%; 95+%; 97%