528145
1,5-Dimethylnaphthalene
96%
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About This Item
Linear Formula:
C10H6(CH3)2
CAS Number:
Molecular Weight:
156.22
EC Number:
209-338-5
UNSPSC Code:
12352100
PubChem Substance ID:
Beilstein/REAXYS Number:
2039843
MDL number:
InChI key
SDDBCEWUYXVGCQ-UHFFFAOYSA-N
InChI
1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3
SMILES string
Cc1cccc2c(C)cccc12
assay
96%
bp
265-266 °C (lit.)
mp
77-82 °C (lit.)
Gene Information
human ... CYP1A2(1544), CYP2A6(1548)
mouse ... Cyp2a5(13087)
Legal Information
Product of BP Amoco
signalword
Warning
hcodes
Hazard Classifications
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
Storage Class
13 - Non Combustible Solids
wgk
WGK 3
flash_point_f
Not applicable
flash_point_c
Not applicable
ppe
dust mask type N95 (US), Eyeshields, Gloves
Regulatory Information
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Laura E Korhonen et al.
Journal of medicinal chemistry, 48(11), 3808-3815 (2005-05-27)
The purpose of this study was to determine the cytochrome P450 1A2 (CYP1A2) inhibition potencies of structurally diverse compounds to create a comprehensive three-dimensional quantitative structure-activity relationship (3D-QSAR) model of CYP1A2 inhibitors and to use this model to predict the
Kunal Roy et al.
European journal of medicinal chemistry, 44(5), 1941-1951 (2008-12-27)
A series of naphthalene and non-naphthalene derivatives (n=42) having cytochrome P450 2A6 and 2A5 inhibitory activities, reported by Rahnasto et al., were subjected to QSAR and QAAR studies. The analyses were performed using electronic, spatial, shape and thermodynamic descriptors to
Minna Rahnasto et al.
Journal of medicinal chemistry, 48(2), 440-449 (2005-01-22)
The purpose of this study was to develop screening and in silico modeling methods to obtain accurate information on the active center of CYP2A6, a nicotine oxidizing enzyme. The inhibitory potencies of 26 naphthalene and 16 non-naphthalene derivatives were determined
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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