ethyl 5-amino-4-carbamoyl-2-methylfuran-3-carboxylate

• ChemBase ID: 249553
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: c1(c(c(oc1N)C)C(=O)OCC)C(=O)N
• Canonical SMILES: CCOC(=O)c1c(C)oc(c1C(=O)N)N
• InChI: InChI=1S/C9H12N2O4/c1-3-14-9(13)5-4(2)15-8(11)6(5)7(10)12/h3,11H2,1-2H3,(H2,10,12)
• InChIKey: WKOFKXOOGACFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4-carbamoyl-2-methylfuran-3-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4-carbamoyl-2-methylfuran-3-carboxylate
• Synonyms: ethyl 5-amino-4-(aminocarbonyl)-2-methyl-3-furoate

Database IDs

• MDL Number: MFCD06655901
• PubChem SID: 164305463
• PubChem CID: 4962479

CALCULATED PROPERTIES

• Acid pKa: 13.378573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43434292
• LogD (pH = 7.4): 0.43434334
• Log P: 0.43434292
• Molar Refractivity: 53.5271 cm^3
• Polarizability: 19.369675 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.615

Product Information

• Purity: 95%