4-iodo-5-methyl-1,2-oxazol-3-amine

• ChemBase ID: 74714
• Molecular Formular: C4H5IN2O
• Molecular Mass: 223.99977
• Monoisotopic Mass: 223.94466079
• SMILES: n1c(c(c(o1)C)I)N
• Canonical SMILES: Nc1noc(c1I)C
• InChI: InChI=1S/C4H5IN2O/c1-2-3(5)4(6)7-8-2/h1H3,(H2,6,7)
• InChIKey: ABSKCUUMSKWKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-5-methyl-1,2-oxazol-3-amine
• IUPAC Traditional name: 4-iodo-5-methyl-1,2-oxazol-3-amine
• Synonyms: 4-Iodo-5-methylisoxazol-3-amine; 3-Amino-4-iodo-5-methylisoxazole

Database IDs

• MDL Number: MFCD09860615
• PubChem SID: 162039632
• PubChem CID: 18617350

CALCULATED PROPERTIES

• Acid pKa: 16.07146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2317421
• LogD (pH = 7.4): 1.2318275
• Log P: 1.2318286
• Molar Refractivity: 41.0261 cm^3
• Polarizability: 14.750911 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant