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

• ChemBase ID: 60049
• Molecular Formular: C14H14O5
• Molecular Mass: 262.25796
• Monoisotopic Mass: 262.08412355
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)O)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)O
• InChI: InChI=1S/C14H14O5/c1-2-3-9-6-14(17)19-12-7-10(4-5-11(9)12)18-8-13(15)16/h4-7H,2-3,8H2,1H3,(H,15,16)
• InChIKey: QIDUPXBFHWESTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00207492
• PubChem SID: 162025790
• PubChem CID: 677671

CALCULATED PROPERTIES

• Acid pKa: 3.115113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06440333
• LogD (pH = 7.4): -1.1670185
• Log P: 2.2922037
• Molar Refractivity: 67.5804 cm^3
• Polarizability: 26.13982 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