trisodium 8-hydroxypyrene-1,3,6-trisulfonate

• ChemBase ID: 130592
• Molecular Formular: C16H7Na3O10S3
• Molecular Mass: 524.38509
• Monoisotopic Mass: 523.88944227
• SMILES: c1cc2c(cc(c3c2c2c1c(cc(c2cc3)S(=O)(=O)[O-])O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: Oc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H10O10S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3
• InChIKey: KXXXUIKPSVVSAW-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 8-hydroxypyrene-1,3,6-trisulfonate
• IUPAC Traditional name: trisodium pyranine(3-)
• Synonyms: HPTS; Pyranine; 8-Hydroxypyrene-1,3,6-trisulfonic acid trisodium salt; Solvent Green 7; Trisodium 8-hydroxypyrene-1,3,6-trisulfonate; C.I. 59040; 6-Hydroxy-1,3,8-pyrenetrisulfonic acid trisodium salt; Pyranine; 8-羟基芘-1,3,6-三磺酸三钠盐; 溶剂绿 7; 8-羟基芘-1,3,6-三磺酸 三钠盐; 荧光黄

Database IDs

• CAS Number: 6358-69-6
• EC Number: 228-783-6
• MDL Number: MFCD00037575
• Beilstein Number: 4107272
• PubChem SID: 24895464; 24880114; 24870890; 162224870
• PubChem CID: 61388
• Color Index Number: 59040

CALCULATED PROPERTIES

• Acid pKa: -2.832773
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): -5.606531
• LogD (pH = 7.4): -5.638541
• Log P: 1.5230823
• Molar Refractivity: 97.2059 cm^3
• Polarizability: 43.552155 Å^3
• Polar Surface Area: 191.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 403 nm
• Fluorescence: λex 454 nm; λem 511 nm (pH 9.1); λex 454 nm; λem 520 nm in H2O; λex 460 nm; λem 510 nm in 0.1 M Tris pH 8.0

Safety Information

• RTECS: UR2700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97%; ≥98% (HPCE)
• Grade: for fluorescence
• Compostion: Dye content, 75%
• Empirical Formula (Hill Notation): C16H7Na3O10S3

DETAILS

Sigma Aldrich - H1529

包装
1 g in poly tube

Sigma Aldrich - 473243

Packaging
25 g in glass bottle

Sigma Aldrich - 56360

Other Notes
Useful for optical sensor applications1; Fluorescent pH indicator for physiological range2