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Merck
CN

58750

Isoquinoline

technical, ≥85% (GC)

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About This Item

Empirical Formula (Hill Notation):
C9H7N
CAS Number:
119-65-3
Molecular Weight:
129.16
EC Number:
204-341-8
UNSPSC Code:
12352100
MDL number:
MFCD00006898
Beilstein/REAXYS Number:
107549

Key Documents

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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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pictograms

Skull and crossbones
GHS06

signalword

Danger

Hazard Classifications

Acute Tox. 3 Dermal - Acute Tox. 4 Oral - Aquatic Chronic 3 - Eye Irrit. 2 - Skin Irrit. 2

Storage Class

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

Regulatory Information

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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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