7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxylic acid

• ChemBase ID: 101390
• Molecular Formular: C7H5BrO4S
• Molecular Mass: 265.0812
• Monoisotopic Mass: 263.90919164
• SMILES: c1(c2c(c(s1)Br)OCCO2)C(=O)O
• Canonical SMILES: OC(=O)c1sc(c2c1OCCO2)Br
• InChI: InChI=1S/C7H5BrO4S/c8-6-4-3(11-1-2-12-4)5(13-6)7(9)10/h1-2H2,(H,9,10)
• InChIKey: KIURUSHZGLZLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxylic acid
• IUPAC Traditional name: 7-bromo-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxylic acid
• Synonyms: 7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid

Database IDs

• CAS Number: 879896-63-6
• MDL Number: MFCD08690304
• PubChem SID: 162087108
• PubChem CID: 18525889

CALCULATED PROPERTIES

• Acid pKa: 4.030296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5111737
• LogD (pH = 7.4): -1.1498444
• Log P: 1.9915912
• Molar Refractivity: 47.9442 cm^3
• Polarizability: 18.992044 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%