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

• ChemBase ID: 138170
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: COc1cc2c(cc1OC)CC(=O)CC2
• Canonical SMILES: COc1cc2CC(=O)CCc2cc1OC
• InChI: InChI=1S/C12H14O3/c1-14-11-6-8-3-4-10(13)5-9(8)7-12(11)15-2/h6-7H,3-5H2,1-2H3
• InChIKey: KJPMWVKPVCVZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2472-13-1
• MDL Number: MFCD00009687
• PubChem SID: 162232428; 24853741
• PubChem CID: 609844

CALCULATED PROPERTIES

• Acid pKa: 15.090097
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9309398
• LogD (pH = 7.4): 1.9309398
• Log P: 1.9309398
• Molar Refractivity: 57.108 cm^3
• Polarizability: 22.071543 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89 °C(lit.)

Safety Information

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

Pharmacology Properties

• Gene Information: human ... CYP2A6(1548)mouse ... Cyp2a5(13087)

Product Information

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

DETAILS

Sigma Aldrich - 229261

Application
For enamine preparation and elaboration to dopamine agonists.1