2H,3H,4H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid

• ChemBase ID: 141421
• Molecular Formular: C9H8O6S
• Molecular Mass: 244.22122
• Monoisotopic Mass: 244.00415898
• SMILES: C1COc2c(c(sc2C(=O)O)C(=O)O)OC1
• Canonical SMILES: OC(=O)c1sc(c2c1OCCCO2)C(=O)O
• InChI: InChI=1S/C9H8O6S/c10-8(11)6-4-5(7(16-6)9(12)13)15-3-1-2-14-4/h1-3H2,(H,10,11)(H,12,13)
• InChIKey: MCLQXEPXGNPDHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid
• IUPAC Traditional name: 2H,3H,4H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylic acid
• Synonyms: 2,3-Dihydro-2H-thieno[3,4-b][1,4]dioxepin-6,8-dicarboxylic acid; 3,4-Propylenedioxythiophene-2,5-dicarboxylic acid; 2,3-二氢-2H-噻吩并[3,4-b][1,4]二氧杂环庚-6,8-二羧酸; 3,4-亚丙基二氧噻吩-2,5-二羧酸

Database IDs

• CAS Number: 177364-98-6
• MDL Number: MFCD08276806
• PubChem SID: 162235655; 24884476
• PubChem CID: 10800308

CALCULATED PROPERTIES

• Acid pKa: 3.6868203
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.036221
• LogD (pH = 7.4): -5.3370147
• Log P: 0.9068247
• Molar Refractivity: 53.0672 cm^3
• Polarizability: 20.179554 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8O6S

DETAILS

Sigma Aldrich - 660477

Packaging
500 mg in glass bottle