2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propyl-4H-chromen-4-one

• ChemBase ID: 63677
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: Oc1cc(c2c(O)c(=O)c3c(ccc(CCC)c3)o2)ccc1O
• Canonical SMILES: CCCc1ccc2c(c1)c(=O)c(c(o2)c1ccc(c(c1)O)O)O
• InChI: InChI=1S/C18H16O5/c1-2-3-10-4-7-15-12(8-10)16(21)17(22)18(23-15)11-5-6-13(19)14(20)9-11/h4-9,19-20,22H,2-3H2,1H3
• InChIKey: QELDXVFKTAGVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one
• Synonyms: 2-(3,4-Dihydroxyphenyl)-3-hydroxy-6-propyl-4H-chromen-4-one

Database IDs

• CAS Number: 1313738-79-2
• MDL Number: MFCD19443936
• PubChem SID: 162029416
• PubChem CID: 66521692

CALCULATED PROPERTIES

• Acid pKa: 7.5122957
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.5116088
• LogD (pH = 7.4): 3.2693906
• Log P: 3.5159888
• Molar Refractivity: 87.1436 cm^3
• Polarizability: 32.547104 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%