ethyl 1H-imidazole-1-carboxylate

• ChemBase ID: 111680
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: CCOC(=O)n1ccnc1
• Canonical SMILES: CCOC(=O)n1cncc1
• InChI: InChI=1S/C6H8N2O2/c1-2-10-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3
• InChIKey: YICRPEGTQDSFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H-imidazole-1-carboxylate
• IUPAC Traditional name: ethyl imidazole-1-carboxylate
• Synonyms: 1-CARBETHOXYIMIDAZOLE

Database IDs

• CAS Number: 19213-72-0
• EC Number: 242-883-7
• PubChem SID: 162089400
• PubChem CID: 87963

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.14218558
• LogD (pH = 7.4): 0.15057524
• Log P: 0.150684
• Molar Refractivity: 34.6553 cm^3
• Polarizability: 13.461761 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220348

MP Biomedicals Rare Chemical collection