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Assay
97%
form
liquid
refractive index
n20/D 1.6140 (lit.)
bp
126-128 °C/16 mmHg (lit.)
density
1.078 g/mL at 25 °C (lit.)
SMILES string
Cc1nccc2ccccc12
InChI
1S/C10H9N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-7H,1H3
InChI key
PBYMYAJONQZORL-UHFFFAOYSA-N
Gene Information
human ... CYP2A6(1548)
mouse ... Cyp2a5(13087)
Caution
Low melting solid
Signal Word
Warning
Hazard Statements
Precautionary Statements
Hazard Classifications
Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
Target Organs
Respiratory system
Storage Class Code
10 - Combustible liquids
WGK
WGK 3
Flash Point(F)
235.4 °F - closed cup
Flash Point(C)
113 °C - closed cup
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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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
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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
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