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

• ChemBase ID: 67390
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1C(=O)CCc2c(cccc12)OC
• Canonical SMILES: COc1cccc2c1CCC(=O)C2
• InChI: InChI=1S/C11H12O2/c1-13-11-4-2-3-8-7-9(12)5-6-10(8)11/h2-4H,5-7H2,1H3
• InChIKey: MDAIAXRTLTVEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 5-methoxy-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 5-Methoxy-2-tetralone; 3,4-Dihydro-5-methoxy-2(1H)-naphthalenone; 2-Oxo-5-methoxy-1,2,3,4-tetrahydronaphthalene; 5-Methoxy-β-tetralone; NSC 88880; 5-Methoxy-2-tetralone; 5-Methoxy-2-oxo-1,2,3,4-tetrahydronaphthalene; 5-Methoxy-3,4-dihydronaphthalen-2(1H)-one 97%; 5-Methoxy-2-tetralone; 5-甲氧基-2-萘满酮

Database IDs

• CAS Number: 32940-15-1
• MDL Number: MFCD00064958
• PubChem SID: 162033125; 24880984
• PubChem CID: 259194

CALCULATED PROPERTIES

• Acid pKa: 15.161045
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0886111
• LogD (pH = 7.4): 2.0886111
• Log P: 2.0886111
• Molar Refractivity: 50.6448 cm^3
• Polarizability: 19.547949 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Orange Solid
• Melting Point: 32-36 °C(lit.); 32-36°C
• Boiling Point: 165°C/10mm
• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H12O2

DETAILS

Sigma Aldrich - 579335

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - M268705

Intermediate in the production of Rotigotine

REFERENCES

• Soriano, A., et al.: J. Med. Chem., 52, 5590 (2009)
• Brown, D., et al.: Bioorg. Med. Chem., 17, 3923 (2009)