5,7-dimethoxy-2H-chromen-2-one

• ChemBase ID: 104929
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: COc1cc(OC)c2ccc(=O)oc2c1
• Canonical SMILES: COc1cc(OC)c2c(c1)oc(=O)cc2
• InChI: InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
• InChIKey: NXJCRELRQHZBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-2H-chromen-2-one
• IUPAC Traditional name: limettin
• Synonyms: Citropten; Limettin; 5,7-Dimethoxycoumarin; 5,7-DIMETHOXYCOUMARIN; 5,7-Dimethoxycoumarin; Citropten; 柠美内酯; 白柠檬素; 5,7-二甲氧基香豆素

Database IDs

• CAS Number: 487-06-9
• EC Number: 207-646-4
• MDL Number: MFCD00006870
• Merck Index: 145492
• PubChem SID: 162092200; 24847274
• PubChem CID: 2775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4680171
• LogD (pH = 7.4): 1.4680171
• Log P: 1.4680171
• Molar Refractivity: 54.475 cm^3
• Polarizability: 20.760103 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 146-149 °C(lit.); 146-149°C

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99.0
• Empirical Formula (Hill Notation): C11H10O4

DETAILS

MP Biomedicals - 05210924

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 116238

Packaging
1 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 116238.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.