2-amino-5-iodopyridine-3-carboxylic acid

• ChemBase ID: 53814
• Molecular Formular: C6H5IN2O2
• Molecular Mass: 264.02057
• Monoisotopic Mass: 263.93957541
• SMILES: c1(cnc(c(c1)C(=O)O)N)I
• Canonical SMILES: Ic1cnc(c(c1)C(=O)O)N
• InChI: InChI=1S/C6H5IN2O2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H2,8,9)(H,10,11)
• InChIKey: XEJZAMUIUDIMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-iodopyridine-3-carboxylic acid
• IUPAC Traditional name: 2-amino-5-iodopyridine-3-carboxylic acid
• Synonyms: 2-Amino-5-iodonicotinic acid

Database IDs

• CAS Number: 54400-30-5
• MDL Number: MFCD10568356
• PubChem SID: 162058577
• PubChem CID: 53401029

CALCULATED PROPERTIES

• Acid pKa: 2.5125227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42653412
• LogD (pH = 7.4): -1.1668439
• Log P: 0.84419745
• Molar Refractivity: 49.5337 cm^3
• Polarizability: 18.391403 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%