6-methoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 67963
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C1(=O)CCc2ccc(cc12)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)CC2
• InChI: InChI=1S/C10H10O2/c1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2,4,6H,3,5H2,1H3
• InChIKey: UJGDLLGKMWVCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-methoxy-2,3-dihydroinden-1-one
• Synonyms: 6-Methoxy-1-indanone; 6-Methoxy-1-indanone; 6-methoxy-2,3-dihydro-1H-inden-1-one; 2,3-Dihydro-6-methoxy-1H-inden-1-one; 6-Methoxyindane-1-one; NSC 338231; 6-甲氧基-1-茚酮

Database IDs

• CAS Number: 13623-25-1
• MDL Number: MFCD00021232
• Beilstein Number: 1238602
• PubChem SID: 162033696; 24850494
• PubChem CID: 334036

CALCULATED PROPERTIES

• Acid pKa: 16.20346
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6788847
• LogD (pH = 7.4): 1.6788847
• Log P: 1.6788847
• Molar Refractivity: 46.1889 cm^3
• Polarizability: 17.68773 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light-YellowSolid
• Melting Point: 104-109°C; 105-109 °C; 105-109 °C(lit.); 106-108°C
• Hydrophobicity(logP): 1.936

Safety Information

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

Product Information

• Purity: ≥97%; ≥98.0% (HPLC); 95%; 95+%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C10H10O2

DETAILS

Sigma Aldrich - 175250

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - M262695

Indanone derivative as α1-adrenoceptor antagonist.

REFERENCES

• Robinson, D., et al.: J. Med. Chem., 42, 573(1990)
• Fang, H., et al.: J. Chin. Pharm. Sci., 12, 188 (1990)
• Koshimizu, T., et al.: Pharmacol. Ther., 98, 235 (200
• Han, C., et al.: Eur. J. Pharmacol., 190, 97 (1990)
• Cooper, K., et al.: Drugs, 57, 9 (1990)