methyl 4-acetyl-2-amino-5-methylfuran-3-carboxylate

• ChemBase ID: 57669
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(c(oc(c1C(=O)C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)oc(c1C(=O)C)C
• InChI: InChI=1S/C9H11NO4/c1-4(11)6-5(2)14-8(10)7(6)9(12)13-3/h10H2,1-3H3
• InChIKey: BVTYBQHDQWYJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetyl-2-amino-5-methylfuran-3-carboxylate
• IUPAC Traditional name: methyl 4-acetyl-2-amino-5-methylfuran-3-carboxylate
• Synonyms: Methyl 4-acetyl-2-amino-5-methyl-3-furoate

Database IDs

• MDL Number: MFCD09904979
• PubChem SID: 162062432
• PubChem CID: 20983611

CALCULATED PROPERTIES

• Acid pKa: 14.833219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7845422
• LogD (pH = 7.4): 0.7845422
• Log P: 0.7845422
• Molar Refractivity: 50.1029 cm^3
• Polarizability: 18.384632 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false