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

• ChemBase ID: 158460
• Molecular Formular: C22H17N2O4P
• Molecular Mass: 404.355141
• Monoisotopic Mass: 404.09259366
• SMILES: c1ccc(cc1)/N=N/c1ccc(cc1)OP(=O)(O)Oc1cccc2c1cccc2
• Canonical SMILES: OP(=O)(Oc1cccc2c1cccc2)Oc1ccc(cc1)/N=N/c1ccccc1
• InChI: InChI=1S/C22H17N2O4P/c25-29(26,28-22-12-6-8-17-7-4-5-11-21(17)22)27-20-15-13-19(14-16-20)24-23-18-9-2-1-3-10-18/h1-16H,(H,25,26)
• InChIKey: WZMMGQCUKZYOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 195455-91-5
• MDL Number: MFCD01863759
• Beilstein Number: 7724290
• PubChem SID: 162252596; 24846895
• PubChem CID: 3700894

CALCULATED PROPERTIES

• Acid pKa: 0.95794785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.073006
• LogD (pH = 7.4): 4.070735
• Log P: 5.989667
• Molar Refractivity: 113.9409 cm^3
• Polarizability: 43.708828 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 169-171 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 10922

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