1,2,3,4-Tetrahydro-1-naphthol - ≥95%(GC) , CAS No.529-33-9

CAS: 529-33-9 Cat. No.: T161537 Molecular Weight: 148.21 Beilstein Registry Number: 2046230 EC Number: 208-459-0 PubChem CID: 10723

GRADE & PURITY ≥95%(GC)

Synonyms

1,2,3,4-tetrahydro-1-napthol | (+/-)-1-TETRALOL | J6.683D | Tetrahydro-1-naphthol | 1,2,3,4-Tetrahydro-.alpha.-naphthol | T1111 | 1,2,3,4-Tetrahydro-1-naphthol | EINECS 208-459-0 | MFCD00001739 | Tetrahydro-1-naphthol (VAN) | WLN: L66&TJ GQ | 3-06-00-0245

Storage

Room temperature

Shipped In

Normal

Overview

(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[1]. It is the major urinary metabolite of tetralin[2].
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[3].

Specifications

Synonyms

1, 2, 3, 4-tetrahydro-1-napthol | (+/-)-1-TETRALOL | J6.683D | Tetrahydro-1-naphthol | 1, 2, 3, 4-Tetrahydro-.alpha.-naphthol | T1111 | 1, 2, 3, 4-Tetrahydro-1-naphthol | EINECS 208-459-0 | MFCD00001739 | Tetrahydro-1-naphthol (VAN) | WLN: L66&TJ GQ | 3-06-00-0245

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488181173
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181173
• Canonical Smiles: C1CC(C2=CC=CC=C2C1)O
• IUPAC Name: 1,2,3,4-tetrahydronaphthalen-1-ol
• InChIKey: JAAJQSRLGAYGKZ-UHFFFAOYSA-N
• 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
• Isomeric SMILES: C1CC(C2=CC=CC=C2C1)O
• WGK Germany: 3
• RTECS: QL5075000
• PubChem CID: 10723
• Molecular Weight: 148.21
• Beilstein: 2046230
• Reaxy-Rn: 2046227

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Secondary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Sult1a1 Aryl sulfotransferase (136 Activities)

Discover Target: Sult1a1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 104 °C/2.3 mmHg
• Melt Point(°C): 28 °C
• Molecular Weight: 148.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 148.089 Da
• Monoisotopic Mass: 148.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 133.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1