bis(cyclohexanamine); {4-[1-(4-hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenoxy}phosphonic acid

• ChemBase ID: 156246
• Molecular Formular: C32H41N2O7P
• Molecular Mass: 596.650901
• Monoisotopic Mass: 596.26513829
• SMILES: c1ccc2c(c1)C(=O)OC2(c1ccc(cc1)O)c1ccc(cc1)OP(=O)(O)O.C1CCC(CC1)N.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.NC1CCCCC1.Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)OP(=O)(O)O
• InChI: InChI=1S/C20H15O7P.2C6H13N/c21-15-9-5-13(6-10-15)20(18-4-2-1-3-17(18)19(22)26-20)14-7-11-16(12-8-14)27-28(23,24)25;2*7-6-4-2-1-3-5-6/h1-12,21H,(H2,23,24,25);2*6H,1-5,7H2
• InChIKey: HANAZWFQWVNYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclohexanamine); {4-[1-(4-hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenoxy}phosphonic acid
• IUPAC Traditional name: 4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxyphosphonic acid; bis(cyclohexylamine)
• Synonyms: Phenolphthalein monophosphate bis(cyclohexylammonium) salt

Database IDs

• CAS Number: 14815-59-9
• EC Number: 238-884-7
• MDL Number: MFCD00070132
• PubChem SID: 162250384
• PubChem CID: 16219875

CALCULATED PROPERTIES

• Acid pKa: 1.7886897
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.318631
• LogD (pH = 7.4): 0.5860987
• Log P: 3.6994364
• Molar Refractivity: 101.9102 cm^3
• Polarizability: 38.698383 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: methanol: soluble10 mg/mL, very slightly hazy, colorless

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (HPLC); ≥98.0% (HPLC)
• Suitability: suitable as substrate for alkaline phosphatase test
• Impurities: ≤0.05% free phenolphthalein; ≤10% solvent content
• Empirical Formula (Hill Notation): C20H15O7P · 2C6H13N