6-ethoxy-2H-chromene-3-carboxylic acid

• ChemBase ID: 258695
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C1(=Cc2c(OC1)ccc(c2)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc2c(c1)C=C(CO2)C(=O)O
• InChI: InChI=1S/C12H12O4/c1-2-15-10-3-4-11-8(6-10)5-9(7-16-11)12(13)14/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: GWKGNUKTYMOOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-ethoxy-2H-chromene-3-carboxylic acid
• Synonyms: 6-ethoxy-2H-chromene-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444974
• PubChem SID: 164314605
• PubChem CID: 16228401

CALCULATED PROPERTIES

• Acid pKa: 3.6657217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.021010188
• LogD (pH = 7.4): -1.5080518
• Log P: 1.8109081
• Molar Refractivity: 58.6054 cm^3
• Polarizability: 22.365986 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%