3-hydroxy-2-(5-hydroxypentyl)-4H-chromen-4-one

• ChemBase ID: 170657
• Molecular Formular: C14H16O4
• Molecular Mass: 248.27444
• Monoisotopic Mass: 248.10485899
• SMILES: c1cccc2c1oc(c(c2=O)O)CCCCCO
• Canonical SMILES: OCCCCCc1oc2ccccc2c(=O)c1O
• InChI: InChI=1S/C14H16O4/c15-9-5-1-2-8-12-14(17)13(16)10-6-3-4-7-11(10)18-12/h3-4,6-7,15,17H,1-2,5,8-9H2
• InChIKey: PCZKMCHOYIIVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(5-hydroxypentyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-hydroxy-2-(5-hydroxypentyl)chromen-4-one
• Synonyms: 3-Hydroxy-2-(5-hydroxypentyl)-4H-1-benzopyran-4-one; IC2; 3-Hydroxy-2-(5-hydroxypentyl)chromen-4-one

Database IDs

• CAS Number: 267400-83-9
• PubChem SID: 164226567
• PubChem CID: 4157427

CALCULATED PROPERTIES

• Acid pKa: 9.200412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.044192
• LogD (pH = 7.4): 2.037458
• Log P: 2.0442786
• Molar Refractivity: 69.3303 cm^3
• Polarizability: 26.064548 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless Solid

DETAILS

Toronto Research Chemicals - H943150

An iron tridentate chelator which inactivates the iron redox cycle after is complexation.