2-[2-(pyridin-2-yl)diazen-1-yl]naphthalen-1-ol

• ChemBase ID: 139261
• Molecular Formular: C15H11N3O
• Molecular Mass: 249.26734
• Monoisotopic Mass: 249.09021199
• SMILES: c1ccc2c(c1)ccc(c2O)/N=N/c1ccccn1
• Canonical SMILES: Oc1c(/N=N/c2ccccn2)ccc2c1cccc2
• InChI: InChI=1S/C15H11N3O/c19-15-12-6-2-1-5-11(12)8-9-13(15)17-18-14-7-3-4-10-16-14/h1-10,19H
• InChIKey: DKWJRBBUVAQOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-2-yl)diazen-1-yl]naphthalen-1-ol
• IUPAC Traditional name: 2-[2-(pyridin-2-yl)diazen-1-yl]naphthalen-1-ol
• Synonyms: ISOPAN; 2-(2-Pyridylazo)-1-naphthol; 2-(2-吡啶偶氮)-1-萘酚

Database IDs

• CAS Number: 10335-31-6
• MDL Number: MFCD00169022
• Beilstein Number: 480201
• PubChem SID: 24888069; 162233509
• PubChem CID: 5718138

CALCULATED PROPERTIES

• Acid pKa: 11.62452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.441835
• LogD (pH = 7.4): 4.44181
• Log P: 4.441836
• Molar Refractivity: 76.9647 cm^3
• Polarizability: 28.814125 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128 °C

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

Product Information

• Purity: ≥95.0%
• Empirical Formula (Hill Notation): C15H11N3O

DETAILS

Sigma Aldrich - 82963

Other Notes
Reagent for the extraction and AAS determination of transition metals1
Packaging
1 g in glass bottle