(naphthalen-2-yloxy)[4-(2-phenyldiazen-1-yl)phenoxy]phosphinic acid

• ChemBase ID: 156284
• Molecular Formular: C22H17N2O4P
• Molecular Mass: 404.355141
• Monoisotopic Mass: 404.09259366
• SMILES: c1ccc(cc1)/N=N/c1ccc(cc1)OP(=O)(O)Oc1ccc2ccccc2c1
• Canonical SMILES: OP(=O)(Oc1ccc2c(c1)cccc2)Oc1ccc(cc1)/N=N/c1ccccc1
• InChI: InChI=1S/C22H17N2O4P/c25-29(26,28-22-13-10-17-6-4-5-7-18(17)16-22)27-21-14-11-20(12-15-21)24-23-19-8-2-1-3-9-19/h1-16H,(H,25,26)
• InChIKey: WKWKKPXBWVYKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (naphthalen-2-yloxy)[4-(2-phenyldiazen-1-yl)phenoxy]phosphinic acid
• IUPAC Traditional name: naphthalen-2-yloxy(4-(2-phenyldiazen-1-yl)phenoxy)phosphinic acid
• Synonyms: 2-Naphthyl 4-phenylazophenyl phosphate

Database IDs

• CAS Number: 195455-92-6
• MDL Number: MFCD03095524
• Beilstein Number: 7724279
• PubChem SID: 162250422; 24846897
• PubChem CID: 4694747

CALCULATED PROPERTIES

• Acid pKa: 0.9718646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.073102
• LogD (pH = 7.4): 4.0707364
• Log P: 5.999839
• Molar Refractivity: 113.9409 cm^3
• Polarizability: 43.704544 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 141-143 °C

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T)
• Empirical Formula (Hill Notation): C22H17N2O4P

DETAILS

Sigma Aldrich - 10923

Other Notes
Reagent for the fluorescent assay of phosphodiesterases. The reagent does not show fluroescence1