2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-1λ4-chromen-1-ylium chloride

• ChemBase ID: 127426
• Molecular Formular: C15H11ClO5
• Molecular Mass: 306.69784
• Monoisotopic Mass: 306.02950113
• SMILES: c1cc(cc2[o+]c(c(cc12)O)c1cc(c(cc1)O)O)O.[Cl-]
• Canonical SMILES: Oc1ccc2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)O)O.[Cl-]
• InChI: InChI=1S/C15H10O5.ClH/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9;/h1-7H,(H3-,16,17,18,19);1H
• InChIKey: GLSBVYMMIPVYDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-1λ^4-chromen-1-ylium chloride
• IUPAC Traditional name: 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-1λ^4-chromen-1-ylium chloride
• Synonyms: Fisetinidin chloride; 3,3',4',7-Tetrahydroxyflavylium chloride; Fisetinidin; 3,3′,4′,7-Tetrahydroxyflavylium chloride; Fisetinidin chloride; 3,3′,4′,7-四羟基氯化黄详盐; 氯化非瑟酮定

Database IDs

• CAS Number: 2948-76-7
• MDL Number: MFCD00017748
• PubChem SID: 162221747; 24866749
• PubChem CID: 16212782
• Wikipedia Title: Fisetinidin

CALCULATED PROPERTIES

• Acid pKa: 5.9569173
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.2103138
• LogD (pH = 7.4): 1.9795176
• Log P: 3.3347
• Molar Refractivity: 82.1322 cm^3
• Polarizability: 29.732052 Å^3
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.5% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C15H11ClO5