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

• ChemBase ID: 129296
• Molecular Formular: C15H11ClO6
• Molecular Mass: 322.69724
• Monoisotopic Mass: 322.02441575
• SMILES: c1cc(cc2[o+]c(c(cc12)O)c1cc(c(c(c1)O)O)O)O.[Cl-]
• Canonical SMILES: Oc1ccc2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O.[Cl-]
• InChI: InChI=1S/C15H10O6.ClH/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8;/h1-6H,(H4-,16,17,18,19,20);1H
• InChIKey: SSFSVCKWRJIXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ^4-chromen-1-ylium chloride
• IUPAC Traditional name: 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ^4-chromen-1-ylium chloride
• Synonyms: 3,3',4',5',7-Pentahydroxyflavylium chloride; Robinetinidin; 3,3′,4′,5′,7-Pentahydroxyflavylium chloride; Robinetinidin chloride; 3,3′,4′,5′,7-五羟基氯化黄详盐; 刺槐定氯化物

Database IDs

• CAS Number: 3020-09-5
• MDL Number: MFCD00017581
• PubChem SID: 162223590; 24866336
• PubChem CID: 16212723
• Wikipedia Title: Robinetinidin

CALCULATED PROPERTIES

• H Donor: 5
• LogD (pH = 5.5): 2.9163964
• LogD (pH = 7.4): 1.592351
• Log P: 3.0503
• Molar Refractivity: 84.1131 cm^3
• Polarizability: 30.338001 Å^3
• Polar Surface Area: 114.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 5.9210534
• H Acceptors: 6

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): C15H11ClO6