5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1λ4-chromen-1-ylium chloride

• ChemBase ID: 127118
• Molecular Formular: C16H13ClO5
• Molecular Mass: 320.72442
• Monoisotopic Mass: 320.0451512
• SMILES: COc1c(cc(cc1)c1[o+]c2cc(cc(c2cc1)O)O)O.[Cl-]
• Canonical SMILES: COc1ccc(cc1O)c1ccc2c([o+]1)cc(cc2O)O.[Cl-]
• InChI: InChI=1S/C16H12O5.ClH/c1-20-15-4-2-9(6-13(15)19)14-5-3-11-12(18)7-10(17)8-16(11)21-14;/h2-8H,1H3,(H2-,17,18,19);1H
• InChIKey: OXTYCUBGMFGOAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1λ^4-chromen-1-ylium chloride
• IUPAC Traditional name: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1λ^4-chromen-1-ylium chloride
• Synonyms: Diosmetinidin chloride; 3',5,7-Trihydroxy-4'-methoxyflavylium chloride; Diosmetinidine; Diosmetinidin; 3′,5,7-Trihydroxy-4′-methoxyflavylium chloride; Diosmetinidin chloride

Database IDs

• CAS Number: 64670-94-6
• MDL Number: MFCD00017579
• PubChem SID: 24873936; 162221441
• PubChem CID: 14842006
• Wikipedia Title: Diosmetinidin

CALCULATED PROPERTIES

• Acid pKa: 6.5913744
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.3324842
• LogD (pH = 7.4): 2.3661697
• Log P: 3.3664
• Molar Refractivity: 86.6145 cm^3
• Polarizability: 31.648851 Å^3
• Polar Surface Area: 83.06 Å^2
• Rotatable Bonds: 2
• 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)
• Empirical Formula (Hill Notation): C16H13ClO5