magnesium(2+) ion 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)phenyl phosphate

• ChemBase ID: 138179
• Molecular Formular: C28H29MgO7P
• Molecular Mass: 532.804421
• Monoisotopic Mass: 532.1501316
• SMILES: Cc1cc(c(cc1C1(c2ccccc2C(=O)O1)c1cc(c(cc1C)OP(=O)([O-])[O-])C(C)C)C(C)C)O.[Mg+2]
• Canonical SMILES: Cc1cc(OP(=O)([O-])[O-])c(cc1C1(OC(=O)c2c1cccc2)c1cc(C(C)C)c(cc1C)O)C(C)C.[Mg+2]
• 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: magnesium(2+) ion 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)phenyl phosphate
• IUPAC Traditional name: magnesium(2+) ion 4-[1-(4-hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-isopropyl-5-methylphenyl phosphate
• Synonyms: Thymolphthalein monophosphate magnesium salt; 单磷酸麝香草酚酞 镁盐

Database IDs

• CAS Number: 35106-21-9
• MDL Number: MFCD00044915
• PubChem SID: 162232437
• PubChem CID: 112054

CALCULATED PROPERTIES

• Acid pKa: 1.7852485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.835152
• LogD (pH = 7.4): 4.1024055
• Log P: 7.2162976
• Molar Refractivity: 138.1308 cm^3
• Polarizability: 52.848278 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Compostion: Dye content, 75%
• Linear Formula: C28H29O7PMg