7-hydroxy-4-oxo-8-propyl-4H-chromene-2-carboxylic acid

• ChemBase ID: 101039
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c12oc(cc(=O)c1ccc(c2CCC)O)C(=O)O
• Canonical SMILES: CCCc1c(O)ccc2c1oc(cc2=O)C(=O)O
• InChI: InChI=1S/C13H12O5/c1-2-3-7-9(14)5-4-8-10(15)6-11(13(16)17)18-12(7)8/h4-6,14H,2-3H2,1H3,(H,16,17)
• InChIKey: NMDHZMHZYAXOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-oxo-8-propyl-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 7-hydroxy-4-oxo-8-propylchromene-2-carboxylic acid
• Synonyms: 7-hydroxy-4-oxo-8-propyl-4H-chromene-2-carboxylic acid

Database IDs

• CAS Number: 105212-09-7
• MDL Number: MFCD00100375
• PubChem SID: 162088877
• PubChem CID: 2801567

CALCULATED PROPERTIES

• Acid pKa: 2.407647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.60387564
• LogD (pH = 7.4): -1.7389573
• Log P: 2.3961005
• Molar Refractivity: 64.8175 cm^3
• Polarizability: 24.085812 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%