2-iodo-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 294882
• Molecular Formular: C4H2INO3
• Molecular Mass: 238.96805
• Monoisotopic Mass: 238.90794093
• SMILES: O=C(c1coc(I)n1)O
• Canonical SMILES: OC(=O)c1coc(n1)I
• InChI: InChI=1S/C4H2INO3/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)
• InChIKey: IQPHCGBZIJBDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-iodo-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-Iodooxazole-4-carboxylic acid

Database IDs

• CAS Number: 1257849-68-5
• MDL Number: MFCD18205876
• PubChem SID: 180680413
• PubChem CID: 70287510

CALCULATED PROPERTIES

• Acid pKa: 3.9131322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5831454
• LogD (pH = 7.4): -2.1968622
• Log P: 1.009895
• Molar Refractivity: 35.882 cm^3
• Polarizability: 14.636006 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%