2-[(2-oxo-2H-chromen-7-yl)oxy]propanoic acid

• ChemBase ID: 59858
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: o1c2cc(OC(C(=O)O)C)ccc2ccc1=O
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C12H10O5/c1-7(12(14)15)16-9-4-2-8-3-5-11(13)17-10(8)6-9/h2-7H,1H3,(H,14,15)
• InChIKey: IUZWIMVGNUDMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-oxo-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(2-oxochromen-7-yl)oxy]propanoic acid
• Synonyms: 2-[(2-Oxo-2H-chromen-7-yl)oxy]propanoic acid

Database IDs

• CAS Number: 304889-93-8
• MDL Number: MFCD01462958
• PubChem SID: 162064621
• PubChem CID: 3312671

CALCULATED PROPERTIES

• Acid pKa: 3.1579916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64421713
• LogD (pH = 7.4): -1.7801079
• Log P: 1.6724359
• Molar Refractivity: 58.5903 cm^3
• Polarizability: 22.48363 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false