methyl 5-oxo-4H,5H,6H,7H,8H-furo[3,2-b]azepine-3-carboxylate

• ChemBase ID: 71068
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(c2NC(=O)CCCc2oc1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc2c1NC(=O)CCC2
• InChI: InChI=1S/C10H11NO4/c1-14-10(13)6-5-15-7-3-2-4-8(12)11-9(6)7/h5H,2-4H2,1H3,(H,11,12)
• InChIKey: MPVXNDOJMBNNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-oxo-4H,5H,6H,7H,8H-furo[3,2-b]azepine-3-carboxylate
• IUPAC Traditional name: methyl 5-oxo-4H,6H,7H,8H-furo[3,2-b]azepine-3-carboxylate
• Synonyms: Methyl 5-oxo-4H,5H,6H,7H,8H-furo[3,2-b]azepine-3-carboxylate

Database IDs

• MDL Number: MFCD22373668
• PubChem SID: 162036774
• PubChem CID: 19699091

CALCULATED PROPERTIES

• Acid pKa: 11.276542
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.519003
• LogD (pH = 7.4): 1.5189488
• Log P: 1.5190036
• Molar Refractivity: 53.3571 cm^3
• Polarizability: 19.56704 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%