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T19003

α-Tetralone

Name: α-Tetralone
Brand: ALDRICH

97%

Synonym(s):

alpha-Tetralone, 3,4-Dihydro-1(2H)-naphthalenone

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About This Item

Empirical Formula (Hill Notation):

C₁₀H₁₀O

CAS Number:

529-34-0

Molecular Weight:

146.19

Beilstein:

607374

EC Number:

208-460-6

MDL number:

MFCD00001688

UNSPSC Code:

12352100

PubChem Substance ID:

24899997

NACRES:

NA.22

Quality Level

100

Assay

97%

refractive index

n20/D 1.568 (lit.)

bp

113-116 °C/6 mmHg (lit.)

mp

2-7 °C (lit.)

density

1.099 g/mL at 25 °C (lit.)

SMILES string

O=C1CCCc2ccccc12

InChI

1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2

InChI key

XHLHPRDBBAGVEG-UHFFFAOYSA-N

Gene Information

human ... CYP2A6(1548)
mouse ... Cyp2a5(13087)

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Related Categories

Organic Building Blocks

Pictograms

GHS07

Signal Word

Warning

Hazard Statements

H302

Precautionary Statements

P264 - P270 - P301 + P312 - P501

Hazard Classifications

Acute Tox. 4 Oral

WGK

WGK 3

Flash Point(F)

closed cup

Flash Point(C)

closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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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

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