2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetic acid

• ChemBase ID: 59849
• Molecular Formular: C15H16O5
• Molecular Mass: 276.28454
• Monoisotopic Mass: 276.09977361
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)O)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)O)cc(c2)C
• InChI: InChI=1S/C15H16O5/c1-3-4-10-7-14(18)20-12-6-9(2)5-11(15(10)12)19-8-13(16)17/h5-7H,3-4,8H2,1-2H3,(H,16,17)
• InChIKey: HSQSPJMPCZQXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetic acid
• IUPAC Traditional name: [(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetic acid
• Synonyms: [(7-Methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]-acetic acid

Database IDs

• MDL Number: MFCD03848268
• PubChem SID: 162064612
• PubChem CID: 662287

CALCULATED PROPERTIES

• Acid pKa: 3.5331478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8458404
• LogD (pH = 7.4): -0.5595936
• Log P: 2.805625
• Molar Refractivity: 72.6216 cm^3
• Polarizability: 27.899187 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false