6-hydroxy-4-methyl-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 239106
• Molecular Formular: C11H8O5
• Molecular Mass: 220.17822
• Monoisotopic Mass: 220.03717336
• SMILES: c1(c(c2c(oc1=O)ccc(c2)O)C)C(=O)O
• Canonical SMILES: Oc1ccc2c(c1)c(C)c(c(=O)o2)C(=O)O
• InChI: InChI=1S/C11H8O5/c1-5-7-4-6(12)2-3-8(7)16-11(15)9(5)10(13)14/h2-4,12H,1H3,(H,13,14)
• InChIKey: NAKYXMFBKWCPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-methyl-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-4-methyl-2-oxochromene-3-carboxylic acid
• Synonyms: 6-hydroxy-4-methyl-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• MDL Number: MFCD09258886
• PubChem SID: 164295016
• PubChem CID: 46741371

CALCULATED PROPERTIES

• Acid pKa: 2.9672968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1259131
• LogD (pH = 7.4): -2.1165042
• Log P: 1.366432
• Molar Refractivity: 53.8858 cm^3
• Polarizability: 20.589891 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.631

Product Information

• Purity: 95%