6,8-diethyl 2H,3H,4H,7H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate

• ChemBase ID: 141947
• Molecular Formular: C13H17NO6
• Molecular Mass: 283.27718
• Monoisotopic Mass: 283.10558727
• SMILES: CCOC(=O)c1c2c(c([nH]1)C(=O)OCC)OCCCO2
• Canonical SMILES: CCOC(=O)c1[nH]c(c2c1OCCCO2)C(=O)OCC
• InChI: InChI=1S/C13H17NO6/c1-3-17-12(15)8-10-11(20-7-5-6-19-10)9(14-8)13(16)18-4-2/h14H,3-7H2,1-2H3
• InChIKey: OSXOFGHIVBAAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-diethyl 2H,3H,4H,7H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate
• IUPAC Traditional name: 6,8-diethyl 2H,3H,4H,7H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylate
• Synonyms: Diethyl 3,4-propylenedioxypyrrole-2,5-dicarboxylate; 3,4-丙烯二氧吡咯-2,5-二羧酸二乙酯

Database IDs

• CAS Number: 870704-20-4
• MDL Number: MFCD06200714
• PubChem SID: 162236179; 24882854
• PubChem CID: 16217735

CALCULATED PROPERTIES

• Acid pKa: 7.711119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1844586
• LogD (pH = 7.4): 1.0392886
• Log P: 1.1867943
• Molar Refractivity: 69.9424 cm^3
• Polarizability: 26.869242 Å^3
• Polar Surface Area: 86.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74.0-75.5 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H17NO6

DETAILS

Sigma Aldrich - 637424

Packaging
500 mg in glass bottle