5,14-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1,3,6,8,10,12,15-heptaene-4,13-dicarboxylic acid hydrate

• ChemBase ID: 155046
• Molecular Formular: C16H10O7
• Molecular Mass: 314.2464
• Monoisotopic Mass: 314.04265266
• SMILES: c1cc2c(cc(o2)C(=O)O)c2c1cc1cc(oc1c2)C(=O)O.O
• Canonical SMILES: OC(=O)c1cc2c(o1)cc1c(c2)ccc2c1cc(o2)C(=O)O.O
• InChI: InChI=1S/C16H8O6.H2O/c17-15(18)13-4-8-3-7-1-2-11-10(6-14(21-11)16(19)20)9(7)5-12(8)22-13;/h1-6H,(H,17,18)(H,19,20);1H2
• InChIKey: HKVITMNNEVXIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,14-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1,3,6,8,10,12,15-heptaene-4,13-dicarboxylic acid hydrate
• IUPAC Traditional name: 5,14-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1,3,6,8,10,12,15-heptaene-4,13-dicarboxylic acid hydrate
• Synonyms: NSC 623721 hydrate; Naphtho[2,1-b:7,6-b′]difuran-2,8-dicarboxylic acid hydrate; CPA 1 hydrate

Database IDs

• CAS Number: 111258-00-5(anhydrous)
• MDL Number: MFCD20488061
• PubChem SID: 162249184
• PubChem CID: 71312063

CALCULATED PROPERTIES

• Acid pKa: 2.7985888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3058317
• LogD (pH = 7.4): -4.4868646
• Log P: 2.4361374
• Molar Refractivity: 74.4578 cm^3
• Polarizability: 31.258617 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥15 mg/mL
• Apperance: gray-brown powder

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C16H8O6 · xH2O

DETAILS

Sigma Aldrich - SML0125

Biochem/physiol Actions
CPA 1 is a potent, selective, ATP-competitive dual inhibitor of protein kinase casein kinase 2 (CK2) and proviral insertion Moloney virus kinases (Pim kinases). CPA 1 is selective for CK2 and Pim kinases (Pim-1, Pim-2, and Pim-3) when evaluated against a panel of 112 protein kinases.