2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetic acid

• ChemBase ID: 59686
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: c12c(c(cc(=O)o1)CC(=O)O)ccc(c2C)O
• Canonical SMILES: OC(=O)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C12H10O5/c1-6-9(13)3-2-8-7(4-10(14)15)5-11(16)17-12(6)8/h2-3,5,13H,4H2,1H3,(H,14,15)
• InChIKey: PPUHPMUSEMDEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetic acid
• IUPAC Traditional name: (7-hydroxy-8-methyl-2-oxochromen-4-yl)acetic acid
• Synonyms: (7-Hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD02676910
• PubChem SID: 162064449
• PubChem CID: 5412993

CALCULATED PROPERTIES

• Acid pKa: 3.6034331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47588742
• LogD (pH = 7.4): -1.9834217
• Log P: 1.4169372
• Molar Refractivity: 59.1191 cm^3
• Polarizability: 22.344378 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false