2-(4-{1-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-oxo-1,3-dihydro-2-benzofuran-1-yl}-5-methyl-2-(propan-2-yl)phenoxy)-1,3-dioxa-2$l^{5}-phospha-4-magnesacyclobutan-2-one

• ChemBase ID: 107932
• Molecular Formular: C28H29MgO7P
• Molecular Mass: 532.804421
• Monoisotopic Mass: 532.1501316
• SMILES: CC(C)c1cc(c(C)cc1OP1(=O)O[Mg]O1)C1(OC(=O)c2ccccc12)c1cc(C(C)C)c(O)cc1C
• Canonical SMILES: Cc1cc(OP2(=O)O[Mg]O2)c(cc1C1(OC(=O)c2c1cccc2)c1cc(C(C)C)c(cc1C)O)C(C)C
• InChI: InChI=1S/C28H31O7P.Mg/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33;/h7-16,29H,1-6H3,(H2,31,32,33);/q;+2/p-2
• InChIKey: KECMCOBQXBUHIH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{1-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-oxo-1,3-dihydro-2-benzofuran-1-yl}-5-methyl-2-(propan-2-yl)phenoxy)-1,3-dioxa-2$l^{5}-phospha-4-magnesacyclobutan-2-one
• IUPAC Traditional name: 2-{4-[1-(4-hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-isopropyl-5-methylphenoxy}-1,3-dioxa-2$l^{5}-phospha-4-magnesacyclobutan-2-one
• Synonyms: THYMOLPHTHALEIN MAGNESIUM SALT

Database IDs

• CAS Number: 35106-21-9
• PubChem SID: 162090128
• PubChem CID: 44135726

CALCULATED PROPERTIES

• Acid pKa: 10.047229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.5202875
• LogD (pH = 7.4): 7.5193253
• Log P: 7.5203
• Molar Refractivity: 137.9454 cm^3
• Polarizability: 54.92429 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:15-17
• Safety Statements: S:7/8

DETAILS

MP Biomedicals - 05205506

MP Biomedicals Rare Chemical collection