2-(6-hydroxy-2-oxo-2H-chromen-4-yl)acetic acid

• ChemBase ID: 281535
• Molecular Formular: C11H8O5
• Molecular Mass: 220.17822
• Monoisotopic Mass: 220.03717336
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(=O)oc2c1cc(O)cc2
• InChI: InChI=1S/C11H8O5/c12-7-1-2-9-8(5-7)6(3-10(13)14)4-11(15)16-9/h1-2,4-5,12H,3H2,(H,13,14)
• InChIKey: BFHNQOMHFVJCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxy-2-oxo-2H-chromen-4-yl)acetic acid
• IUPAC Traditional name: (6-hydroxy-2-oxochromen-4-yl)acetic acid
• Synonyms: (6-hydroxy-2-oxo-2H-chromen-4-yl)acetic acid

Database IDs

• MDL Number: MFCD13196342
• PubChem SID: 180667066
• PubChem CID: 12464735

CALCULATED PROPERTIES

• Acid pKa: 3.4302545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1551561
• LogD (pH = 7.4): -2.4960299
• Log P: 0.9035158
• Molar Refractivity: 54.0779 cm^3
• Polarizability: 20.591068 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.895

Product Information

• Purity: 95%