4-iodo-1,2,5-oxadiazol-3-amine

• ChemBase ID: 284969
• Molecular Formular: C2H2IN3O
• Molecular Mass: 210.96125
• Monoisotopic Mass: 210.9242597
• SMILES: c1(c(non1)I)N
• Canonical SMILES: Ic1nonc1N
• InChI: InChI=1S/C2H2IN3O/c3-1-2(4)6-7-5-1/h(H2,4,6)
• InChIKey: PUUUWZMEKKWRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-iodo-1,2,5-oxadiazol-3-amine
• Synonyms: 4-iodo-1,2,5-oxadiazol-3-amine

Database IDs

• MDL Number: MFCD21602482
• PubChem SID: 180670500
• PubChem CID: 6421350

CALCULATED PROPERTIES

• Acid pKa: 13.502187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28915477
• LogD (pH = 7.4): 0.28915444
• Log P: 0.28915477
• Molar Refractivity: 34.5131 cm^3
• Polarizability: 12.439882 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.043

Product Information

• Purity: 95%