7-(diethylamino)-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 245842
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1c(c2c(oc1=O)cc(N(CC)CC)cc2)O
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)cc2O)CC
• InChI: InChI=1S/C13H15NO3/c1-3-14(4-2)9-5-6-10-11(15)8-13(16)17-12(10)7-9/h5-8,15H,3-4H2,1-2H3
• InChIKey: XTPBPGPAPLKZGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(diethylamino)-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 7-(diethylamino)-4-hydroxychromen-2-one
• Synonyms: 7-(diethylamino)-4-hydroxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD00232964
• PubChem SID: 164301752
• PubChem CID: 54680650

CALCULATED PROPERTIES

• Acid pKa: 7.2898507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8323644
• LogD (pH = 7.4): 1.4891249
• Log P: 1.8514725
• Molar Refractivity: 67.3667 cm^3
• Polarizability: 24.818317 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.185

Product Information

• Purity: 95%