methyl 3-(carbamoylamino)furan-2-carboxylate

• ChemBase ID: 289913
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: O=C(c1c(NC(=O)N)cco1)OC
• Canonical SMILES: COC(=O)c1occc1NC(=O)N
• InChI: InChI=1S/C7H8N2O4/c1-12-6(10)5-4(2-3-13-5)9-7(8)11/h2-3H,1H3,(H3,8,9,11)
• InChIKey: YEAKSTBMLMFFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(carbamoylamino)furan-2-carboxylate
• IUPAC Traditional name: methyl 3-(carbamoylamino)furan-2-carboxylate
• Synonyms: Methyl 3-ureidofuran-2-carboxylate

Database IDs

• CAS Number: 1093066-63-7
• PubChem SID: 180675444
• PubChem CID: 66570669

CALCULATED PROPERTIES

• Acid pKa: 10.918092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5911327
• LogD (pH = 7.4): 0.5910091
• Log P: 0.59113425
• Molar Refractivity: 44.0139 cm^3
• Polarizability: 15.999258 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%