5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 18471
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1cc(c2c(c1)C(=O)CCC2)O
• Canonical SMILES: O=C1CCCc2c1cccc2O
• InChI: InChI=1S/C10H10O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1,3,5,11H,2,4,6H2
• InChIKey: YPPZCRZRQHFRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 5-hydroxy-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 5-Hydroxy-1-tetralone; 5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-one; 5-Hydroxy-1-tetralone; 1,2,3,4-Tetrahydro-1-oxo-5-hydroxynaphthalene; 5-Hydroxy-α-tetralone; 1,2,3,4-Tetrahydro-5-hydroxynaphthyl-1-one; 5-Hydroxy-3,4-dihydro-1(2H)-naphthalenone; 3,4-Dihydro-5-hydroxy-1(2H)-naphthalenone; 5-Hydroxy-1,2,3,4-tetrahydronaphthalen-1-one; 5-Hydroxy-3,4-dihydro-2H-naphthalen-1-one; 5-羟基-1-四氢萘酮

Database IDs

• CAS Number: 28315-93-7
• EC Number: 248-958-0
• MDL Number: MFCD00001693
• Beilstein Number: 2437410
• PubChem SID: 160981778; 24853157
• PubChem CID: 119921

CALCULATED PROPERTIES

• Acid pKa: 8.7537775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9773189
• LogD (pH = 7.4): 1.9588675
• Log P: 1.9775593
• Molar Refractivity: 46.3076 cm^3
• Polarizability: 17.61633 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 206-209 °C(lit.); 208-210°C; 209-211°C; 209-211°C; 210 - 211°C
• Hydrophobicity(logP): 1.999

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C10H10O2

DETAILS

Sigma Aldrich - 219975

Application
Reagent for the fluorescence determination of enzyme activity.
Packaging
5 g in glass bottle

Toronto Research Chemicals - H957850

A metabolite of Levobunolol (L335000) and d-Bunolol (L335010).

REFERENCES

• Vollmer, K.O. et al.: Zeitsch. Natuforsch. C: J. Biosci., 41, 115 (1986)
• Reagent for the determination of hexoses and oligosaccharides by a fluorescence technique: Chem. Abs., 2682h (1957).