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

• ChemBase ID: 271445
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C1(C(=O)O)Cc2c(OC1)c(OCC)ccc2
• Canonical SMILES: CCOc1cccc2c1OCC(C2)C(=O)O
• InChI: InChI=1S/C12H14O4/c1-2-15-10-5-3-4-8-6-9(12(13)14)7-16-11(8)10/h3-5,9H,2,6-7H2,1H3,(H,13,14)
• InChIKey: HXLKJFYRNADSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• IUPAC Traditional name: 8-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid
• Synonyms: 8-ethoxy-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444804
• PubChem SID: 164327355
• PubChem CID: 16228240

CALCULATED PROPERTIES

• Acid pKa: 3.9184551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28990844
• LogD (pH = 7.4): -1.3261384
• Log P: 1.8778204
• Molar Refractivity: 57.7295 cm^3
• Polarizability: 22.544199 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%