pyridine; {[3,6,8-tris(dimethylsulfamoyl)pyren-1-yl]oxy}phosphonic acid

• ChemBase ID: 156691
• Molecular Formular: C27H31N4O10PS3
• Molecular Mass: 698.724601
• Monoisotopic Mass: 698.09399284
• SMILES: CN(C)S(=O)(=O)c1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)N(C)C)S(=O)(=O)N(C)C)OP(=O)(O)O.c1ccncc1
• Canonical SMILES: c1ccncc1.CN(S(=O)(=O)c1cc(OP(=O)(O)O)c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)N(C)C)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C22H26N3O10PS3.C5H5N/c1-23(2)37(29,30)18-11-17(35-36(26,27)28)13-7-8-15-19(38(31,32)24(3)4)12-20(39(33,34)25(5)6)16-10-9-14(18)21(13)22(15)16;1-2-4-6-5-3-1/h7-12H,1-6H3,(H2,26,27,28);1-5H
• InChIKey: BERVXIDPLNJWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine; {[3,6,8-tris(dimethylsulfamoyl)pyren-1-yl]oxy}phosphonic acid
• IUPAC Traditional name: [3,6,8-tris(dimethylsulfamoyl)pyren-1-yl]oxyphosphonic acid; pyridine
• Synonyms: 3,6,8-Tris(dimethylaminosulfonyl)-1-pyrenyl phosphate pyridine salt

Database IDs

• CAS Number: 127044-61-5
• MDL Number: MFCD00800303
• PubChem SID: 162250828; 24889822
• PubChem CID: 16218778

CALCULATED PROPERTIES

• Acid pKa: 1.7604188
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.8964716
• LogD (pH = 7.4): -2.6398542
• Log P: 0.48664573
• Molar Refractivity: 145.4303 cm^3
• Polarizability: 61.22501 Å^3
• Polar Surface Area: 178.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Fluorescence: λex 495 nm; λem 547 nm in 0.1 M Tris pH 8.0 (phosphatase)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Grade: for fluorescence
• Empirical Formula (Hill Notation): C22H26N3O10PS3 · C5H5N

DETAILS

Sigma Aldrich - 93282

Other Notes
Fluorogenic substrate for alkaline and acid phosphatases at long analytical wavelengths (495/555nm)1