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

• ChemBase ID: 125900
• Molecular Formular: C15H11ClO4
• Molecular Mass: 290.69844
• Monoisotopic Mass: 290.03458651
• SMILES: [Cl-].Oc1ccc(cc1)c1[o+]c2cc(O)cc(O)c2cc1
• Canonical SMILES: Oc1ccc(cc1)c1ccc2c([o+]1)cc(cc2O)O.[Cl-]
• InChI: InChI=1S/C15H10O4.ClH/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14;/h1-8H,(H2-,16,17,18);1H
• InChIKey: GYQDOAKHUGURPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-1λ^4-chromen-1-ylium chloride
• IUPAC Traditional name: apigeninidin chloride
• Synonyms: 4′,5,7-Trihydroxyflavylium chloride; Apigeninidin chloride; 3-desoxy- pelargonidin; 5,7-dihydroxy-2-(4-hydroxyphenyl)benzopyrilium chloride; Apigeninidin; 氯化芹菜定

Database IDs

• CAS Number: 1151-98-0
• MDL Number: MFCD00084721
• PubChem SID: 24884171; 162220244
• PubChem CID: 159360; 441647
• CHEMBL: 590784
• Chemspider ID: 140151
• Wikipedia Title: Apigeninidin

CALCULATED PROPERTIES

• Acid pKa: 6.589239
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5850034
• LogD (pH = 7.4): 2.5982752
• Log P: 3.6191
• Molar Refractivity: 80.1513 cm^3
• Polarizability: 29.146746 Å^3
• Polar Surface Area: 73.83 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: ≥97.0% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C15H11ClO4