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528145

1,5-Dimethylnaphthalene

Name: 1,5-Dimethylnaphthalene
Brand: ALDRICH

96%

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About This Item

Fórmula lineal:

C₁₀H₆(CH₃)₂

Número de CAS:

571-61-9

Peso molecular:

156.22

Beilstein/REAXYS Number:

2039843

EC Number:

209-338-5

MDL number:

MFCD00004038

UNSPSC Code:

12352100

PubChem Substance ID:

24874672

assay

96%

bp

265-266 °C (lit.)

mp

77-82 °C (lit.)

SMILES string

Cc1cccc2c(C)cccc12

InChI

1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3

InChI key

SDDBCEWUYXVGCQ-UHFFFAOYSA-N

Gene Information

human ... CYP1A2(1544) , CYP2A6(1548)
mouse ... Cyp2a5(13087)

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Legal Information

Product of BP Amoco

pictograms

GHS07

signalword

Warning

hcodes

H315,H319,H335

pcodes

P261 - P305 + P351 + P338

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Storage Class

13 - Non Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

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Certificados de análisis (COA)

Lot/Batch Number

MKBF4106

01810BI

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Exploring QSAR and QAAR for inhibitors of cytochrome P450 2A6 and 2A5 enzymes using GFA and G/PLS techniques.

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

Quantitative structure-activity relationship analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme.

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

Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors.

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

QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.

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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