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528145

Sigma-Aldrich

1,5-Dimethylnaphthalene

96%

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About This Item

Linear Formula:
C10H6(CH3)2
CAS Number:
571-61-9
Molecular Weight:
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

Exclamation mark
GHS07

signalword

Warning

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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Certificates of Analysis (COA)

Lot/Batch Number
MKBF4106
01810BI

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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
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
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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