N-(2-methoxyethyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280964
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1(C(=O)NCCOC)cncc1
• Canonical SMILES: COCCNC(=O)n1cncc1
• InChI: InChI=1S/C7H11N3O2/c1-12-5-3-9-7(11)10-4-2-8-6-10/h2,4,6H,3,5H2,1H3,(H,9,11)
• InChIKey: MFCCEFIYUUDSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)imidazole-1-carboxamide
• Synonyms: N-(2-methoxyethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099705
• PubChem SID: 180666495
• PubChem CID: 22456833

CALCULATED PROPERTIES

• Acid pKa: 15.291204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9828379
• LogD (pH = 7.4): -0.9822674
• Log P: -0.98226005
• Molar Refractivity: 42.9 cm^3
• Polarizability: 16.448109 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.162

Product Information

• Purity: 95%