82652
Pyrene
technical, ~90% (GC)
Synonym(s):
Benzo[def]phenanthrene
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About This Item
Empirical Formula (Hill Notation):
C16H10
CAS Number:
Molecular Weight:
202.25
EC Number:
204-927-3
UNSPSC Code:
12352103
MDL number:
Beilstein/REAXYS Number:
1307225
grade
technical
assay
~90% (GC)
mp
145-148 °C
SMILES string
c1cc2ccc3cccc4ccc(c1)c2c34
InChI
1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
InChI key
BBEAQIROQSPTKN-UHFFFAOYSA-N
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General description
may contain some tetracene
signalword
Warning
hcodes
pcodes
Hazard Classifications
Aquatic Acute 1 - Aquatic Chronic 1
Storage Class
11 - Combustible Solids
wgk
WGK 2
flash_point_f
435.2 °F
flash_point_c
224 °C
ppe
Eyeshields, Gloves
Regulatory Information
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Robert D Bruno et al.
Bioorganic & medicinal chemistry, 15(15), 5047-5060 (2007-06-05)
Cytochrome P450s (CYPs) represent a large class of heme-containing enzymes that catalyze the metabolism of multitudes of substrates both endogenous and exogenous. Until recently, however, CYPs have been largely overlooked in cancer drug development, acknowledged only for their role in
Megan Mitchell et al.
Biology of reproduction, 80(2), 295-301 (2008-10-31)
The nutrient requirements and metabolic pathways used by the developing embryo transition from predominantly pyruvate during early cleavage stages to glucose at the blastocyst; however, the complexities involved in the regulation of metabolism at different developmental stages are not clear.
Masaaki Fujikawa et al.
Bioorganic & medicinal chemistry, 15(11), 3756-3767 (2007-04-10)
We previously reported a classical quantitative structure-activity relationship (QSAR) equation for permeability coefficients (P(app-pampa)) by parallel artificial membrane permeation assay (PAMPA) of structurally diverse compounds with simple physicochemical parameters, hydrophobicity at a particular pH (logP(oct) and |pK(a)-pH|), hydrogen-accepting ability (SA(HA))
Michael H Abraham et al.
European journal of medicinal chemistry, 43(3), 478-485 (2007-06-05)
Values of in vitro gas to lung partition coefficients, K(lung), of VOCs have been collected from the literature. For 44 VOCs, application of the Abraham solvation equation to log K(lung) yielded a correlation with R(2)=0.968 and S.D.=0.25 log units. Combination
A A Toropov et al.
European journal of medicinal chemistry, 43(4), 714-740 (2007-07-17)
Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the
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