6-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

• ChemBase ID: 271444
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C1(C(=O)O)Cc2c(OC1)ccc(c2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)CC(CO2)C(=O)O
• InChI: InChI=1S/C12H14O4/c1-2-15-10-3-4-11-8(6-10)5-9(7-16-11)12(13)14/h3-4,6,9H,2,5,7H2,1H3,(H,13,14)
• InChIKey: FOGSWOAIRPOATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• IUPAC Traditional name: 6-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• Synonyms: 6-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

Database IDs

• MDL Number: MFCD08445159
• PubChem SID: 164327354
• PubChem CID: 16228577

CALCULATED PROPERTIES

• Acid pKa: 3.89023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26270682
• LogD (pH = 7.4): -1.340791
• Log P: 1.8778204
• Molar Refractivity: 57.7295 cm^3
• Polarizability: 22.541836 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%