(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)phosphonic acid amine

• ChemBase ID: 131934
• Molecular Formular: C28H34NO7P
• Molecular Mass: 527.545821
• Monoisotopic Mass: 527.20728906
• SMILES: Cc1cc(c(cc1C1(c2ccccc2C(=O)O1)c1cc(c(cc1C)OP(=O)(O)O)C(C)C)C(C)C)O.N
• Canonical SMILES: Cc1cc(OP(=O)(O)O)c(cc1C1(OC(=O)c2c1cccc2)c1cc(C(C)C)c(cc1C)O)C(C)C.N
• InChI: InChI=1S/C28H31O7P.H3N/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);1H3
• InChIKey: NUKXNYMWDWJFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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)phosphonic acid amine
• IUPAC Traditional name: 4-[1-(4-hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-2-benzofuran-1-yl]-2-isopropyl-5-methylphenoxyphosphonic acid amine
• Synonyms: Thymolphthalein monophosphate ammonium salt

Database IDs

• CAS Number: 51027-02-2
• MDL Number: MFCD00058144
• PubChem SID: 162226211
• PubChem CID: 71308496

CALCULATED PROPERTIES

• Acid pKa: 1.7852485
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.835152
• LogD (pH = 7.4): 4.1024055
• Log P: 7.2162976
• Molar Refractivity: 140.3742 cm^3
• Polarizability: 53.064064 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Suitability: suitable for substrate for alkaline phosphatase