2-amino-4-chloro-1-methyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 268458
• Molecular Formular: C5H6ClN3O
• Molecular Mass: 159.57364
• Monoisotopic Mass: 159.01993951
• SMILES: n1c(n(c(c1Cl)C=O)C)N
• Canonical SMILES: O=Cc1c(Cl)nc(n1C)N
• InChI: InChI=1S/C5H6ClN3O/c1-9-3(2-10)4(6)8-5(9)7/h2H,1H3,(H2,7,8)
• InChIKey: XGIXFEXYUXMYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-1-methyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-amino-5-chloro-3-methylimidazole-4-carbaldehyde
• Synonyms: 2-amino-4-chloro-1-methyl-1H-imidazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD16622124
• PubChem SID: 164324368
• PubChem CID: 19428632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27653962
• LogD (pH = 7.4): 0.38885057
• Log P: 0.39050123
• Molar Refractivity: 40.4108 cm^3
• Polarizability: 14.031649 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.362

Product Information

• Purity: 95%