2-{[4-(2-carboxyphenoxy)-4-oxobutanoyl]oxy}benzoic acid

• ChemBase ID: 137980
• Molecular Formular: C18H14O8
• Molecular Mass: 358.29896
• Monoisotopic Mass: 358.06886741
• SMILES: c1ccc(c(c1)C(=O)O)OC(=O)CCC(=O)Oc1ccccc1C(=O)O
• Canonical SMILES: O=C(Oc1ccccc1C(=O)O)CCC(=O)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C18H14O8/c19-15(25-13-7-3-1-5-11(13)17(21)22)9-10-16(20)26-14-8-4-2-6-12(14)18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24)
• InChIKey: PREOBXYMXLETCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-carboxyphenoxy)-4-oxobutanoyl]oxy}benzoic acid
• IUPAC Traditional name: 2-{[4-(2-carboxyphenoxy)-4-oxobutanoyl]oxy}benzoic acid
• Synonyms: Diaspirin; Succinylsalicylic acid; Bis(2-carboxyphenyl) succinate; 双阿司匹灵; 琥珀酰水杨酸; 双(2-羧基苯基)琥珀酸酯

Database IDs

• CAS Number: 578-19-8
• MDL Number: MFCD00133271
• PubChem SID: 24872872; 162232239
• PubChem CID: 65042

CALCULATED PROPERTIES

• Acid pKa: 3.112985
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6239445
• LogD (pH = 7.4): -4.274273
• Log P: 2.5243878
• Molar Refractivity: 87.1428 cm^3
• Polarizability: 33.58843 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-165 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Linear Formula: (-CH2CO2C6H4CO2H)2

DETAILS

Sigma Aldrich - 494054

Packaging
5 g in glass bottle