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

• ChemBase ID: 256181
• Molecular Formular: C4H5IN2O
• Molecular Mass: 223.99977
• Monoisotopic Mass: 223.94466079
• SMILES: c1(c(onc1C)N)I
• Canonical SMILES: Cc1noc(c1I)N
• InChI: InChI=1S/C4H5IN2O/c1-2-3(5)4(6)8-7-2/h6H2,1H3
• InChIKey: QYDXMTSFXGDDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686792
• PubChem SID: 164312091
• PubChem CID: 25313306

CALCULATED PROPERTIES

• Acid pKa: 14.630743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6582538
• LogD (pH = 7.4): 0.6584682
• Log P: 0.6584709
• Molar Refractivity: 39.4077 cm^3
• Polarizability: 14.754112 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.942

Product Information

• Purity: 95%