3-(1-methyl-1H-imidazol-2-yl)-1,2-oxazol-5-amine

• ChemBase ID: 239546
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: c1(c2n(ccn2)C)cc(on1)N
• Canonical SMILES: Nc1onc(c1)c1nccn1C
• InChI: InChI=1S/C7H8N4O/c1-11-3-2-9-7(11)5-4-6(8)12-10-5/h2-4H,8H2,1H3
• InChIKey: HFHMWEXUOMUSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazol-2-yl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(1-methylimidazol-2-yl)-1,2-oxazol-5-amine
• Synonyms: 3-(1-methyl-1H-imidazol-2-yl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD22565855
• PubChem SID: 164295456
• PubChem CID: 71756432

CALCULATED PROPERTIES

• Acid pKa: 15.474951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.033668816
• LogD (pH = 7.4): 0.11285284
• Log P: 0.113982886
• Molar Refractivity: 54.0348 cm^3
• Polarizability: 16.330732 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%