化驗
96%
bp
265-266 °C (lit.)
mp
77-82 °C (lit.)
SMILES 字串
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 密鑰
SDDBCEWUYXVGCQ-UHFFFAOYSA-N
基因資訊
human ... CYP1A2(1544) , CYP2A6(1548)
mouse ... Cyp2a5(13087)
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法律資訊
BP Amoco 产品
訊號詞
Warning
危險聲明
危險分類
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
儲存類別代碼
13 - Non Combustible Solids
水污染物質分類（WGK）
WGK 3
閃點（°F）
Not applicable
閃點（°C）
Not applicable
個人防護裝備
dust mask type N95 (US), Eyeshields, Gloves
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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