4-iodo-1-methyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 74785
• Molecular Formular: C5H5IN2O
• Molecular Mass: 236.01047
• Monoisotopic Mass: 235.94466079
• SMILES: n1cn(C)c(c1I)C=O
• Canonical SMILES: Cn1cnc(c1C=O)I
• InChI: InChI=1S/C5H5IN2O/c1-8-3-7-5(6)4(8)2-9/h2-3H,1H3
• InChIKey: JMQLLAOXIUEEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1-methyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 5-iodo-3-methylimidazole-4-carbaldehyde
• Synonyms: 4-Iodo-1-methyl-1H-imidazole-5-carboxaldehyde

Database IDs

• CAS Number: 189014-13-9
• MDL Number: MFCD01632219
• PubChem SID: 162039703
• PubChem CID: 2773466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.66950905
• LogD (pH = 7.4): 0.67244977
• Log P: 0.67248744
• Molar Refractivity: 43.4416 cm^3
• Polarizability: 16.324818 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%