grade
technical
assay
≥85% (GC)
refractive index
n20/D 1.623 (lit.)
bp
242-243 °C (lit.)
mp
26-28 °C (lit.)
density
1.099 g/mL at 25 °C (lit.)
SMILES string
c1ccc2cnccc2c1
InChI
1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChI key
AWJUIBRHMBBTKR-UHFFFAOYSA-N
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signalword
Danger
hcodes
Hazard Classifications
Acute Tox. 3 Dermal - Acute Tox. 4 Oral - Aquatic Chronic 3 - Eye Irrit. 2 - Skin Irrit. 2
存储类别
6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects
wgk
WGK 2
flash_point_f
215.6 °F - closed cup
flash_point_c
102 °C - closed cup
ppe
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
法规信息
新产品
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Peter Ray et al.
Bioorganic & medicinal chemistry letters, 21(1), 97-101 (2010-12-15)
Fragment-based NMR screening of a small literature focused library led to identification of a historical thrombin/FactorXa building block, 17A, that was found to be a ROCK-I inhibitor. In the absence of an X-ray structure, fragment growth afforded 6-substituted isoquinolin-1-amine derivatives
Giorgio Ottaviani et al.
Journal of medicinal chemistry, 49(13), 3948-3954 (2006-06-23)
This work was devoted to the search for new artificial membranes allowing a rapid evaluation of passive human skin permeation of compounds with a parallel artificial membrane permeability assay (PAMPA). Effective permeability coefficients (Pe) determined for a set of compounds
Giorgio Ottaviani et al.
Journal of medicinal chemistry, 50(4), 742-748 (2007-02-16)
The development of in silico and in vitro tools to estimate or predict the passive human skin permeation and distribution of new chemical entities, useful in dermal drug delivery, in absorption studies of toxic compounds, and in the cosmetics industry
Anita Toulmin et al.
Journal of medicinal chemistry, 51(13), 3720-3730 (2008-06-19)
Partition coefficients were measured for 47 compounds in the hexadecane/water ( P hxd) and 1-octanol/water ( P oct) systems. Some types of hydrogen bond acceptor presented by these compounds to the partitioning systems are not well represented in the literature
Bram Baert et al.
Bioorganic & medicinal chemistry, 15(22), 6943-6955 (2007-09-11)
A set of 116 structurally very diverse compounds, mainly drugs, was characterized by 1630 molecular descriptors. The biological property modelled in this study was the transdermal permeability coefficient logK(p). The main objective was to find a limited set of suitable
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