3-iodopyrazine-2-carboxylic acid

• ChemBase ID: 68248
• Molecular Formular: C5H3IN2O2
• Molecular Mass: 249.99399
• Monoisotopic Mass: 249.92392535
• SMILES: c1(c(nccn1)I)C(=O)O
• Canonical SMILES: OC(=O)c1nccnc1I
• InChI: InChI=1S/C5H3IN2O2/c6-4-3(5(9)10)7-1-2-8-4/h1-2H,(H,9,10)
• InChIKey: GFOQJDWRYSXFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodopyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-iodopyrazine-2-carboxylic acid
• Synonyms: 3-Iodopyrazine-2-carboxylic acid

Database IDs

• CAS Number: 212471-40-4
• MDL Number: MFCD13193281
• PubChem SID: 162033980
• PubChem CID: 23093831

CALCULATED PROPERTIES

• Acid pKa: 3.1179662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8124056
• LogD (pH = 7.4): -2.91614
• Log P: 0.5428663
• Molar Refractivity: 41.699 cm^3
• Polarizability: 16.548971 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%