1-Hydroxypyrene

Base Information

• Chemical Name: 1-Hydroxypyrene
• CAS No.: 5315-79-7
• Molecular Formula: C16H10O
• Molecular Weight: 218.255
• Hs Code.: 29029090
• European Community (EC) Number: 624-224-9
• NSC Number: 30968
• UNII: N2H6O5V707
• DSSTox Substance ID: DTXSID1038298
• Nikkaji Number: J353.424C
• Wikipedia: 1-Hydroxypyrene
• Wikidata: Q21099650
• Metabolomics Workbench ID: 74808
• ChEMBL ID: CHEMBL3184813
• Mol file: 5315-79-7.mol

Synonyms:1-hydroxypyrene;1-pyrenol

Chemical Property of 1-Hydroxypyrene

Chemical Property:

• Appearance/Colour: Pale Yellow Solid
• Vapor Pressure: 2.92E-08mmHg at 25°C
• Melting Point: 179-182 °C(lit.)
• Refractive Index: 1.895
• Boiling Point: 437.4 °C at 760 mmHg
• PKA: 9.40±0.30(Predicted)
• Flash Point: 213 °C
• PSA: 20.23000
• Density: 1.36 g/cm³
• LogP: 4.28960
• Storage Temp.: Refrigerator
• Solubility.: Dichloromethane (Very Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 218.073164938
• Heavy Atom Count: 17
• Complexity: 300

Purity/Quality:

98.0%Min ^*data from raw suppliers

1-Hydroxypyrene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O
• Uses: Found in humane urine after exposure to coal tar and a coal derived product. 1-Hydroxypyrene is suitable for use in following studies:To investigate the fast detection and quantification of 1-hydroxypyrene in tissue extracts from Nereis diversicolor exposed to sediment-associated pyrene by a simple fluorometric method.To investigate the effects of genetic polymorphisms of the cytochrome P450 1A1 (CYP1A1) and 2E1 (CYP2E1) and glutathione S-transferases mu (GSTM1) and theta (GSTT1) on urinary 1-hydroxypyrene and 2-naphthol levels in aircraft maintenance workers.To examine the the PAH exposure of cokery workers in an Estonian oil shale processing plant.

Technology Process of 1-Hydroxypyrene

There total 9 articles about 1-Hydroxypyrene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 61.0%

pyren-1-yl benzoate → 1-hydroxypyrene (5315-79-7) + 1-hydroxy-2-pyrenyl phenyl ketone

Guidance literature:

In acetone; at 20 ℃; for 2h; regioselective reaction; Inert atmosphere; Sealed tube; Irradiation;

DOI:10.1016/j.tetlet.2017.10.007

Reference yield: 46.0%

pyren-1-yl benzoate → 1-hydroxypyrene (5315-79-7) + 1-hydroxy-2-pyrenyl phenyl ketone + benzoic acid (65-85-0,8013-63-6)

Guidance literature:

In benzene; at 20 ℃; for 2h; regioselective reaction; Inert atmosphere; Sealed tube; Irradiation;

DOI:10.1016/j.tetlet.2017.10.007

Reference yield: 42.0%

1-pyrenyl 4-nitrobenzoate → 1-hydroxypyrene (5315-79-7) + 1-hydroxy-2-pyrenyl 4-nitrophenyl ketone

Guidance literature:

In benzene; at 20 ℃; for 4h; regioselective reaction; Inert atmosphere; Sealed tube; Irradiation;

DOI:10.1016/j.tetlet.2017.10.007

Downstream raw materials:

pyren-1-yl acetate

1-methoxypyrene

pyrene-1,6-dione

pyrene-1,8-dione

Refernces