cyclohexanamine; {3'-methoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6'-yloxy}phosphonic acid

• ChemBase ID: 102609
• Molecular Formular: C27H28NO8P
• Molecular Mass: 525.486881
• Monoisotopic Mass: 525.15525349
• SMILES: COc1cc2c(cc1)C1(OC(=O)c3c1cccc3)c1ccc(OP(=O)(O)O)cc1O2.NC1CCCCC1
• Canonical SMILES: NC1CCCCC1.COc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OP(=O)(O)O
• InChI: InChI=1S/C21H15O8P.C6H13N/c1-26-12-6-8-16-18(10-12)27-19-11-13(29-30(23,24)25)7-9-17(19)21(16)15-5-3-2-4-14(15)20(22)28-21;7-6-4-2-1-3-5-6/h2-11H,1H3,(H2,23,24,25);6H,1-5,7H2
• InChIKey: SJPHZMRXIHOGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanamine; {3'-methoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6'-yloxy}phosphonic acid
• IUPAC Traditional name: cyclohexylamine; mFP
• Synonyms: 3-O-METHYLFLUORESCEIN PHOSPHATE MONOCYCLOHEXYLAMMONIUM SALT; 3-O-Methylfluorescein phosphate cyclohexylammonium salt

Database IDs

• CAS Number: 21233-09-0
• MDL Number: MFCD00084639
• PubChem SID: 162089958
• PubChem CID: 44119865

CALCULATED PROPERTIES

• Acid pKa: 1.780128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9909204
• LogD (pH = 7.4): 0.25802693
• Log P: 3.3723717
• Molar Refractivity: 106.5753 cm^3
• Polarizability: 40.656326 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02102320

Monocyclohexylammonium Salt
Fluorogenic substrate for phosphatase

Sigma Aldrich - M2629

Application
For use in the fluorimetric determination of phosphatase.
包装
1 g in glass bottle
100 mg in glass bottle