6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 146027
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: COc1cc2c(cc1OC)C(=O)CCC2
• Canonical SMILES: COc1cc2C(=O)CCCc2cc1OC
• InChI: InChI=1S/C12H14O3/c1-14-11-6-8-4-3-5-10(13)9(8)7-12(11)15-2/h6-7H,3-5H2,1-2H3
• InChIKey: YNNJHKOXXBIJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 6,7-Dimethoxy-1-tetralone; 6,7-二甲氧基-1-四氢萘酮

Database IDs

• CAS Number: 13575-75-2
• MDL Number: MFCD00134100
• PubChem SID: 24856554; 162240227
• PubChem CID: 266816

CALCULATED PROPERTIES

• Acid pKa: 16.743204
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9657822
• LogD (pH = 7.4): 1.9657822
• Log P: 1.9657822
• Molar Refractivity: 57.2531 cm^3
• Polarizability: 22.053427 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °C(lit.); 98-100°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14O3

DETAILS

Sigma Aldrich - 273937

Packaging
1, 5 g in glass bottle
Application
Precursor to quinolines with dopaminergic activity,1 naphthols with anti-inflammatory activity,2 and benzophenanthridine alkaloids with antitumor activity.3