7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

• ChemBase ID: 105126
• Molecular Formular: C8H10O5
• Molecular Mass: 186.162
• Monoisotopic Mass: 186.05282342
• SMILES: OC(=O)C1C2CCC(O2)C1C(=O)O
• Canonical SMILES: OC(=O)C1C2CCC(C1C(=O)O)O2
• InChI: InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)
• InChIKey: GXEKYRXVRROBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
• IUPAC Traditional name: endothall sodium
• Synonyms: CANTHARIDIC ACID; Endothal; ENDOTHALL

Database IDs

• CAS Number: 28874-45-5; 145-73-3
• EC Number: 205-660-5
• PubChem SID: 162092256
• PubChem CID: 3225

CALCULATED PROPERTIES

• Acid pKa: 3.5039752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4505699
• LogD (pH = 7.4): -5.413019
• Log P: -0.18701755
• Molar Refractivity: 39.6067 cm^3
• Polarizability: 15.972552 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Vapor Pressure: Very low at room temperature

Safety Information

• Storage Condition: -20°C
• RTECS: RN7875000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2XE
• Risk Statements: R:21-25-36/37/38
• Safety Statements: S:45-36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02158919

A moderately potent inhibitor of protein phosphatase 2A.