2H,3H,4H,7H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid hydrate

• ChemBase ID: 141946
• Molecular Formular: C9H11NO7
• Molecular Mass: 245.18614
• Monoisotopic Mass: 245.0535517
• SMILES: C1COc2c(c([nH]c2C(=O)O)C(=O)O)OC1.O
• Canonical SMILES: OC(=O)c1[nH]c(c2c1OCCCO2)C(=O)O.O
• InChI: InChI=1S/C9H9NO6.H2O/c11-8(12)4-6-7(5(10-4)9(13)14)16-3-1-2-15-6;/h10H,1-3H2,(H,11,12)(H,13,14);1H2
• InChIKey: AHWAGXGPDRWHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,7H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid hydrate
• IUPAC Traditional name: 2H,3H,4H,7H-[1,4]dioxepino[2,3-c]pyrrole-6,8-dicarboxylic acid hydrate
• Synonyms: 3,4-Propylenedioxypyrrole-2,5-dicarboxylic acid hydrate; 3,4-丙烯二氧吡咯-2,5-二羧酸 水合物

Database IDs

• CAS Number: 871126-42-0
• PubChem SID: 24882855; 162236178
• PubChem CID: 16217736

CALCULATED PROPERTIES

• Acid pKa: 4.0033813
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5770426
• LogD (pH = 7.4): -6.0389476
• Log P: -0.21860975
• Molar Refractivity: 50.907 cm^3
• Polarizability: 19.160765 Å^3
• Polar Surface Area: 108.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H9NO6 · xH2O

DETAILS

Sigma Aldrich - 637432

Application
Starting monomer for a variety of propylenedioxypyrrole (ProDOP) conductive and electrooptical polymers.
Packaging
500 mg in glass bottle