122408
1,2,3,4-Tetrahydro-1-naphthol
97%
Synonym(s):
α-Tetralol
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About This Item
Empirical Formula (Hill Notation):
C10H12O
CAS Number:
Molecular Weight:
148.20
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
EC Number:
208-459-0
Beilstein/REAXYS Number:
2046227
MDL number:
assay
97%
form
solid
refractive index
n20/D 1.564 (lit.)
bp
102-104 °C/2 mmHg (lit.)
density
1.09 g/mL at 25 °C (lit.)
SMILES string
OC1CCCc2ccccc12
InChI
1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10-11H,3,5,7H2
InChI key
JAAJQSRLGAYGKZ-UHFFFAOYSA-N
General description
(R)-(-)-enantiomer of 1,2,3,4-Tetrahydro-1-naphthol is a substrate for aryl sulfotransferase (AST) IV enzyme and (S)-(+)-1,2,3,4-tetrahydro-1-naphthol is a competitive inhibitor of AST IV-catalyzed sulfation of 1-naphthalenemethanol. It is the major urinary metabolite of tetralin.
Application
1,2,3,4-Tetrahydro-1-naphthol was used as chiral probe to examine the role of three aromatic residues in enzyme-substrate interactions at the sulfuryl acceptor binding site of aryl sulfotransferase IV enzyme.
signalword
Warning
hcodes
pcodes
Hazard Classifications
Acute Tox. 4 Oral
Storage Class
11 - Combustible Solids
wgk
WGK 3
ppe
dust mask type N95 (US), Eyeshields, Gloves
Regulatory Information
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Vyas Sharma et al.
Journal of medicinal chemistry, 45(25), 5514-5522 (2002-12-03)
Comparative Molecular Field Analysis (CoMFA) methods were used to produce a 3D-QSAR model that correlated the catalytic efficiency of rat hepatic aryl sulfotransferase (AST) IV, expressed as log(k(cat)/K(m)), with the molecular structures of its substrates. A total of 35 substrate
Jonathan J Sheng et al.
Drug metabolism and disposition: the biological fate of chemicals, 32(5), 559-565 (2004-04-22)
Aryl sulfotransferase (AST) IV (also named tyrosine-ester sulfotransferase and ST1A1) is a major phenol sulfotransferase in the rat, and it catalyzes the sulfation of many drugs, carcinogens, and other xenobiotics that contain phenol, benzylic alcohol, N-hydroxy arylamine, and oxime functional
Metabolism of tetralin and toxicity of Cuprex in man.
D E Drayer et al.
Drug metabolism and disposition: the biological fate of chemicals, 1(3), 577-579 (1973-05-01)